2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide

C17H21N3S — CID 63886115

IUPAC2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide
SMILESCC1(Nc2cc(C(N)=S)c3ccccc3n2)CCCCC1
InChIInChI=1S/C17H21N3S/c1-17(9-5-2-6-10-17)20-15-11-13(16(18)21)12-7-3-4-8-14(12)19-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyZCAKEQIVIDHGFT-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.00
Rot. Bonds3

About 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide

2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide (PubChem CID 63886115) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide
PubChem CID63886115
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide
SMILESCC1(Nc2cc(C(N)=S)c3ccccc3n2)CCCCC1
InChIInChI=1S/C17H21N3S/c1-17(9-5-2-6-10-17)20-15-11-13(16(18)21)12-7-3-4-8-14(12)19-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyZCAKEQIVIDHGFT-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide (CID 63886115) is 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide is CC1(Nc2cc(C(N)=S)c3ccccc3n2)CCCCC1.
What is the InChIKey of 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide?
The InChIKey is ZCAKEQIVIDHGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-17(9-5-2-6-10-17)20-15-11-13(16(18)21)12-7-3-4-8-14(12)19-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide?
2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63886115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).