2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C13H19N3OS — CID 104552030

IUPAC2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC(CO)N(C)c1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C13H19N3OS/c1-8(7-17)16(2)13-10(12(14)18)6-9-4-3-5-11(9)15-13/h6,8,17H,3-5,7H2,1-2H3,(H2,14,18)
InChIKeyIKKPQRDMZOSEGY-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.02
Rot. Bonds4

About 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 104552030) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID104552030
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC(CO)N(C)c1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C13H19N3OS/c1-8(7-17)16(2)13-10(12(14)18)6-9-4-3-5-11(9)15-13/h6,8,17H,3-5,7H2,1-2H3,(H2,14,18)
InChIKeyIKKPQRDMZOSEGY-UHFFFAOYSA-N
XLogP1.02
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 104552030) is 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CC(CO)N(C)c1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is IKKPQRDMZOSEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(7-17)16(2)13-10(12(14)18)6-9-4-3-5-11(9)15-13/h6,8,17H,3-5,7H2,1-2H3,(H2,14,18).
What are the key properties of 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 104552030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).