8-(BUTYLTHIO)THEOBROMINE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H16N4O2S
Molecular Weight	268.335
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8-(BUTYLTHIO)THEOBROMINE

Structure Search

SMILES

CCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C

InChI

InChIKey=BBNSRDNKKYPSNA-UHFFFAOYSA-N

InChI=1S/C11H16N4O2S/c1-4-5-6-18-11-12-8-7(14(11)2)9(16)13-10(17)15(8)3/h4-6H2,1-3H3,(H,13,16,17)

HIDE SMILES / InChI

Approval Year

Name

Type

Language

8-(BUTYLTHIO)THEOBROMINE

Systematic Name

English

NSC-81492

Preferred Name

English

1H-PURINE-2,6-DIONE, 8-(BUTYLTHIO)-3,7-DIHYDRO-3,7-DIMETHYL-

Systematic Name

English

Code System Code Type Description

PUBCHEM

96607

Created by admin on Tue Apr 01 19:47:50 GMT 2025 , Edited by admin on Tue Apr 01 19:47:50 GMT 2025

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NSC

81492

Created by admin on Tue Apr 01 19:47:50 GMT 2025 , Edited by admin on Tue Apr 01 19:47:50 GMT 2025

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FDA UNII

KF1TKJ8VHG

Created by admin on Tue Apr 01 19:47:50 GMT 2025 , Edited by admin on Tue Apr 01 19:47:50 GMT 2025

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EPA CompTox

DTXSID20224928

Created by admin on Tue Apr 01 19:47:50 GMT 2025 , Edited by admin on Tue Apr 01 19:47:50 GMT 2025

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CAS

74039-56-8

Created by admin on Tue Apr 01 19:47:50 GMT 2025 , Edited by admin on Tue Apr 01 19:47:50 GMT 2025

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SUBSTANCE RECORD


					KF1TKJ8VHG

8-(BUTYLTHIO)THEOBROMINE