P-SCN-BN-NOTA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H26N4O6S
Molecular Weight	450.509
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)CN1CCN(CC(O)=O)C[C@H](CC2=CC=C(C=C2)N=C=S)N(CC(O)=O)CC1

InChI

InChIKey=ABEIJMWLNYUWMD-KRWDZBQOSA-N

InChI=1S/C20H26N4O6S/c25-18(26)11-22-5-6-23(12-19(27)28)10-17(24(8-7-22)13-20(29)30)9-15-1-3-16(4-2-15)21-14-31/h1-4,17H,5-13H2,(H,25,26)(H,27,28)(H,29,30)/t17-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H26N4O6S
Molecular Weight	450.509
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 22:27:14 GMT 2025` Edited by `admin` on `Tue Apr 01 22:27:14 GMT 2025`
Record UNII	LW6SP86BSL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

P-SCN-BN-NOTA

Common Name

English

1H-1,4,7-TRIAZONINE-1,4,7-TRIACETIC ACID, HEXAHYDRO-2-((4-ISOTHIOCYANATOPHENYL)METHYL)-,(2S)-

Preferred Name

English

S-2-(4-ISOTHIOCYANATOBENZYL)-1,4,7-TRIAZACYCLONANE-1,4,7-TRIACETIC ACID

Systematic Name

English

Code System Code Type Description

FDA UNII

LW6SP86BSL

Created by admin on Tue Apr 01 22:27:14 GMT 2025 , Edited by admin on Tue Apr 01 22:27:14 GMT 2025

PRIMARY

CAS

1206475-68-4

Created by admin on Tue Apr 01 22:27:14 GMT 2025 , Edited by admin on Tue Apr 01 22:27:14 GMT 2025

PRIMARY

CAS

147597-66-8

Created by admin on Tue Apr 01 22:27:14 GMT 2025 , Edited by admin on Tue Apr 01 22:27:14 GMT 2025

NON-SPECIFIC STEREOCHEMISTRY

PUBCHEM

53358090

Created by admin on Tue Apr 01 22:27:14 GMT 2025 , Edited by admin on Tue Apr 01 22:27:14 GMT 2025

PRIMARY