2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide

C16H22N2S — CID 107108357

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCCC2CCCC21
InChIInChI=1S/C16H22N2S/c1-11-5-2-8-13(16(17)19)15(11)18-10-4-7-12-6-3-9-14(12)18/h2,5,8,12,14H,3-4,6-7,9-10H2,1H3,(H2,17,19)
InChIKeyQTRZSSULOZUQJH-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.40
Rot. Bonds2

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide (PubChem CID 107108357) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
PubChem CID107108357
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCCC2CCCC21
InChIInChI=1S/C16H22N2S/c1-11-5-2-8-13(16(17)19)15(11)18-10-4-7-12-6-3-9-14(12)18/h2,5,8,12,14H,3-4,6-7,9-10H2,1H3,(H2,17,19)
InChIKeyQTRZSSULOZUQJH-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
CID 102726420
2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 114086677
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylbenzenecarbothioamide
CID 62302263
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
6-(2-cyclopentylpyrrolidin-1-yl)pyridine-2-carbothioamide
CID 64588249
2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide
CID 107108256
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 107108390
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
CID 63083734

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide (CID 107108357) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCCC2CCCC21.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide?
The InChIKey is QTRZSSULOZUQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-11-5-2-8-13(16(17)19)15(11)18-10-4-7-12-6-3-9-14(12)18/h2,5,8,12,14H,3-4,6-7,9-10H2,1H3,(H2,17,19).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide has a molecular weight of 274.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).