2-(cyclohexylmethoxy)quinoline-4-carbothioamide

C17H20N2OS — CID 63884367

IUPAC2-(cyclohexylmethoxy)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(OCC2CCCCC2)nc2ccccc12
InChIInChI=1S/C17H20N2OS/c18-17(21)14-10-16(19-15-9-5-4-8-13(14)15)20-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H2,18,21)
InChIKeyVVGNMJKEGICQMA-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.83
Rot. Bonds4

About 2-(cyclohexylmethoxy)quinoline-4-carbothioamide

2-(cyclohexylmethoxy)quinoline-4-carbothioamide (PubChem CID 63884367) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)quinoline-4-carbothioamide
PubChem CID63884367
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-(cyclohexylmethoxy)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(OCC2CCCCC2)nc2ccccc12
InChIInChI=1S/C17H20N2OS/c18-17(21)14-10-16(19-15-9-5-4-8-13(14)15)20-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H2,18,21)
InChIKeyVVGNMJKEGICQMA-UHFFFAOYSA-N
XLogP3.83
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)quinoline-4-carbothioamide
CID 63886476
2-(pyrrolidin-3-ylmethoxy)quinoline-4-carboxamide
CID 63886225
2-(4,4,4-trifluorobutoxy)quinoline-4-carbothioamide
CID 82783382
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
CID 79672354
2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide
CID 63885147
2-propan-2-yloxyquinoline-4-carbothioamide
CID 63886477
2-(cyclohexylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768192
2-(cyclohexylmethoxy)pyridine-4-carbothioamide
CID 62384097
2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide
CID 63885900
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide
CID 106597117
3-(cyclopentylmethoxy)pyridazine-4-carbothioamide
CID 80512708

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethoxy)quinoline-4-carbothioamide?
The IUPAC name of 2-(cyclohexylmethoxy)quinoline-4-carbothioamide (CID 63884367) is 2-(cyclohexylmethoxy)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(cyclohexylmethoxy)quinoline-4-carbothioamide?
The canonical SMILES for 2-(cyclohexylmethoxy)quinoline-4-carbothioamide is NC(=S)c1cc(OCC2CCCCC2)nc2ccccc12.
What is the InChIKey of 2-(cyclohexylmethoxy)quinoline-4-carbothioamide?
The InChIKey is VVGNMJKEGICQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c18-17(21)14-10-16(19-15-9-5-4-8-13(14)15)20-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H2,18,21).
What are the key properties of 2-(cyclohexylmethoxy)quinoline-4-carbothioamide?
2-(cyclohexylmethoxy)quinoline-4-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)quinoline-4-carbothioamide is sourced from PubChem (CID 63884367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).