2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide

C17H21N3S — CID 63885147

IUPAC2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide
SMILESCN(c1cc(C(N)=S)c2ccccc2n1)C1CCCCC1
InChIInChI=1S/C17H21N3S/c1-20(12-7-3-2-4-8-12)16-11-14(17(18)21)13-9-5-6-10-15(13)19-16/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,21)
InChIKeyJYLVEXRVUOEIKJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.64
Rot. Bonds3

About 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide

2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide (PubChem CID 63885147) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide
PubChem CID63885147
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide
SMILESCN(c1cc(C(N)=S)c2ccccc2n1)C1CCCCC1
InChIInChI=1S/C17H21N3S/c1-20(12-7-3-2-4-8-12)16-11-14(17(18)21)13-9-5-6-10-15(13)19-16/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,21)
InChIKeyJYLVEXRVUOEIKJ-UHFFFAOYSA-N
XLogP3.64
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[cyclohexyl(methyl)amino]quinoline-4-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-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide (CID 63885147) is 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide is CN(c1cc(C(N)=S)c2ccccc2n1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide?
The InChIKey is JYLVEXRVUOEIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-20(12-7-3-2-4-8-12)16-11-14(17(18)21)13-9-5-6-10-15(13)19-16/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,21).
What are the key properties of 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide?
2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63885147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).