2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide

C17H21N3S — CID 63885335

IUPAC2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide
SMILESCC1CCC(Nc2cc(C(N)=S)c3ccccc3n2)CC1
InChIInChI=1S/C17H21N3S/c1-11-6-8-12(9-7-11)19-16-10-14(17(18)21)13-4-2-3-5-15(13)20-16/h2-5,10-12H,6-9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyKSHZQJBNLNZRNR-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.86
Rot. Bonds3

About 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide

2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide (PubChem CID 63885335) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide
PubChem CID63885335
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide
SMILESCC1CCC(Nc2cc(C(N)=S)c3ccccc3n2)CC1
InChIInChI=1S/C17H21N3S/c1-11-6-8-12(9-7-11)19-16-10-14(17(18)21)13-4-2-3-5-15(13)20-16/h2-5,10-12H,6-9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyKSHZQJBNLNZRNR-UHFFFAOYSA-N
XLogP3.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.86
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

Quipazine
CID 5011
4-Methyl-2-piperazin-1-yl-quinoline
CID 598754
4-Methyl-2-(1-piperidinyl)quinoline
CID 230710
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
N-Methylquipazine
CID 5013
Importazole
CID 2949965
N-(2-phenylethyl)quinazolin-4-amine
CID 198909
6-(4-Methyl-piperazin-1-yl)-phenanthridine
CID 9993659
2-(4-Propyl-piperazin-1-yl)-quinoline
CID 11370427
N-Cyclohexylquinazolin-4-amine
CID 13231190
4-Methylquinolin-2-amine
CID 231935
N,N-dimethylquinolin-2-amine
CID 588801

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide (CID 63885335) is 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide is CC1CCC(Nc2cc(C(N)=S)c3ccccc3n2)CC1.
What is the InChIKey of 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide?
The InChIKey is KSHZQJBNLNZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-11-6-8-12(9-7-11)19-16-10-14(17(18)21)13-4-2-3-5-15(13)20-16/h2-5,10-12H,6-9H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide?
2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63885335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).