U.S. Department of Health & Human Services Divider Arrow 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

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
Code 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 Sat Dec 16 12:47:51 GMT 2023 , Edited by admin on Sat Dec 16 12:47:51 GMT 2023
PRIMARY
NSC
81492
Created by admin on Sat Dec 16 12:47:51 GMT 2023 , Edited by admin on Sat Dec 16 12:47:51 GMT 2023
PRIMARY
FDA UNII
KF1TKJ8VHG
Created by admin on Sat Dec 16 12:47:51 GMT 2023 , Edited by admin on Sat Dec 16 12:47:51 GMT 2023
PRIMARY
EPA CompTox
DTXSID20224928
Created by admin on Sat Dec 16 12:47:51 GMT 2023 , Edited by admin on Sat Dec 16 12:47:51 GMT 2023
PRIMARY
CAS
74039-56-8
Created by admin on Sat Dec 16 12:47:51 GMT 2023 , Edited by admin on Sat Dec 16 12:47:51 GMT 2023
PRIMARY