2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C17H25N3S — CID 64733311

IUPAC2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC1CC(C)CC(Nc2nc3c(cc2C(N)=S)CCC3)C1
InChIInChI=1S/C17H25N3S/c1-10-6-11(2)8-13(7-10)19-17-14(16(18)21)9-12-4-3-5-15(12)20-17/h9-11,13H,3-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyMYGUKPATNFLHTR-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.44
Rot. Bonds3

About 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 64733311) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID64733311
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC1CC(C)CC(Nc2nc3c(cc2C(N)=S)CCC3)C1
InChIInChI=1S/C17H25N3S/c1-10-6-11(2)8-13(7-10)19-17-14(16(18)21)9-12-4-3-5-15(12)20-17/h9-11,13H,3-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyMYGUKPATNFLHTR-UHFFFAOYSA-N
XLogP3.44
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-7-methyl-[1,8]naphthyridine-4-thiol
CID 44403594
1-(6-Methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 1952370
1-(6-methyl-2-pyridyl)-3-[(2R)-2-phenylpropyl]thiourea
CID 3008817
1-(6-methyl-2-pyridyl)-3-[(2S)-2-phenylpropyl]thiourea
CID 3008818
1-(4,6-Dimethyl-2-pyridyl)-3-(1-phenylpropyl)thiourea
CID 3008837
1-(6-methyl-2-pyridyl)-3-[(1R)-1-phenylethyl]thiourea
CID 3008838
1-(6-Methyl-2-pyridyl)-3-(1-phenylpropyl)thiourea
CID 3008840
1-(6-methyl-2-pyridyl)-3-[(1S)-1-phenylethyl]thiourea
CID 3008844
N-(2-phenylethyl)-6-piperidin-3-ylpyridin-2-amine
CID 110257353
1-[2-(Cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridyl)thiourea
CID 3005542
1-(6-Methylpyridin-2-yl)-3-(1-phenylethyl)thiourea
CID 5080357
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
CID 89410893

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 64733311) is 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CC1CC(C)CC(Nc2nc3c(cc2C(N)=S)CCC3)C1.
What is the InChIKey of 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is MYGUKPATNFLHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-10-6-11(2)8-13(7-10)19-17-14(16(18)21)9-12-4-3-5-15(12)20-17/h9-11,13H,3-8H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 303.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 64733311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).