2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C16H17N3S2 — CID 63519732

IUPAC2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCSc1ccc(Nc2nc3c(cc2C(N)=S)CCC3)cc1
InChIInChI=1S/C16H17N3S2/c1-21-12-7-5-11(6-8-12)18-16-13(15(17)20)9-10-3-2-4-14(10)19-16/h5-9H,2-4H2,1H3,(H2,17,20)(H,18,19)
InChIKeyYPALNXBOJKSSIC-UHFFFAOYSA-N
MW315.47 g/mol
LogP3.67
Rot. Bonds4

About 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63519732) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63519732
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCSc1ccc(Nc2nc3c(cc2C(N)=S)CCC3)cc1
InChIInChI=1S/C16H17N3S2/c1-21-12-7-5-11(6-8-12)18-16-13(15(17)20)9-10-3-2-4-14(10)19-16/h5-9H,2-4H2,1H3,(H2,17,20)(H,18,19)
InChIKeyYPALNXBOJKSSIC-UHFFFAOYSA-N
XLogP3.67
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63519732) is 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CSc1ccc(Nc2nc3c(cc2C(N)=S)CCC3)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is YPALNXBOJKSSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-21-12-7-5-11(6-8-12)18-16-13(15(17)20)9-10-3-2-4-14(10)19-16/h5-9H,2-4H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 315.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63519732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).