4-(6-methoxyquinolin-2-yl)benzenecarbothioamide

C17H14N2OS — CID 87223412

IUPAC4-(6-methoxyquinolin-2-yl)benzenecarbothioamide
SMILESCOc1ccc2nc(-c3ccc(C(N)=S)cc3)ccc2c1
InChIInChI=1S/C17H14N2OS/c1-20-14-7-9-16-13(10-14)6-8-15(19-16)11-2-4-12(5-3-11)17(18)21/h2-10H,1H3,(H2,18,21)
InChIKeyQHCHNIXWKUZHHA-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.54
Rot. Bonds3

About 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide

4-(6-methoxyquinolin-2-yl)benzenecarbothioamide (PubChem CID 87223412) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(6-methoxyquinolin-2-yl)benzenecarbothioamide
PubChem CID87223412
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name4-(6-methoxyquinolin-2-yl)benzenecarbothioamide
SMILESCOc1ccc2nc(-c3ccc(C(N)=S)cc3)ccc2c1
InChIInChI=1S/C17H14N2OS/c1-20-14-7-9-16-13(10-14)6-8-15(19-16)11-2-4-12(5-3-11)17(18)21/h2-10H,1H3,(H2,18,21)
InChIKeyQHCHNIXWKUZHHA-UHFFFAOYSA-N
XLogP3.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.54
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

4-(6-methoxyquinolin-2-yl)-N-methylaniline
CID 46931568
6-methoxy-2-(4-propoxyphenyl)quinoline
CID 102441525
2-(3,5-dimethylphenyl)-6-methoxyquinoline
CID 58871188
6-methoxy-2-[4-(oxan-2-yloxy)phenyl]quinoline
CID 70813287
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
3-(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 15906060
methyl 4-(6-hydroxyquinolin-2-yl)benzoate
CID 66980069
4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide
CID 88898546
6-methoxy-2-(2,3,5-trimethylphenyl)quinoline
CID 58871166
(6-methoxyquinolin-2-yl)methanamine;dihydrochloride
CID 47002728
6-methoxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)quinoline
CID 18729716
3-(6-methoxyquinolin-2-yl)prop-2-enamide
CID 175848652

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide?
The IUPAC name of 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide (CID 87223412) is 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide is COc1ccc2nc(-c3ccc(C(N)=S)cc3)ccc2c1.
What is the InChIKey of 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide?
The InChIKey is QHCHNIXWKUZHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-20-14-7-9-16-13(10-14)6-8-15(19-16)11-2-4-12(5-3-11)17(18)21/h2-10H,1H3,(H2,18,21).
What are the key properties of 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide?
4-(6-methoxyquinolin-2-yl)benzenecarbothioamide has a molecular weight of 294.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxyquinolin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 87223412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).