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

C16H23N3S — CID 63519220

IUPAC2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC1CCCCC1Nc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C16H23N3S/c1-10-5-2-3-7-13(10)18-16-12(15(17)20)9-11-6-4-8-14(11)19-16/h9-10,13H,2-8H2,1H3,(H2,17,20)(H,18,19)
InChIKeyWDPUXTMQLCTTQX-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.20
Rot. Bonds3

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

2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63519220) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63519220
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC1CCCCC1Nc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C16H23N3S/c1-10-5-2-3-7-13(10)18-16-12(15(17)20)9-11-6-4-8-14(11)19-16/h9-10,13H,2-8H2,1H3,(H2,17,20)(H,18,19)
InChIKeyWDPUXTMQLCTTQX-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63519220) is 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CC1CCCCC1Nc1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is WDPUXTMQLCTTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-10-5-2-3-7-13(10)18-16-12(15(17)20)9-11-6-4-8-14(11)19-16/h9-10,13H,2-8H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63519220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).