N-(3-methylphenyl)quinoline-2-carbothioamide

C17H14N2S — CID 805782

IUPACN-(3-methylphenyl)quinoline-2-carbothioamide
SMILESCc1cccc(NC(=S)c2ccc3ccccc3n2)c1
InChIInChI=1S/C17H14N2S/c1-12-5-4-7-14(11-12)18-17(20)16-10-9-13-6-2-3-8-15(13)19-16/h2-11H,1H3,(H,18,20)
InChIKeyJDHFWZDQRPMXBH-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.33
Rot. Bonds2

About N-(3-methylphenyl)quinoline-2-carbothioamide

N-(3-methylphenyl)quinoline-2-carbothioamide (PubChem CID 805782) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(3-methylphenyl)quinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)quinoline-2-carbothioamide
PubChem CID805782
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC NameN-(3-methylphenyl)quinoline-2-carbothioamide
SMILESCc1cccc(NC(=S)c2ccc3ccccc3n2)c1
InChIInChI=1S/C17H14N2S/c1-12-5-4-7-14(11-12)18-17(20)16-10-9-13-6-2-3-8-15(13)19-16/h2-11H,1H3,(H,18,20)
InChIKeyJDHFWZDQRPMXBH-UHFFFAOYSA-N
XLogP4.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide
CID 29266626
1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 26956955
N-[3-(methanesulfonamido)phenyl]quinoline-2-carboxamide
CID 39204506
4-methyl-N-(3-methylphenyl)-3-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 30797973
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
6-N-(3-methylphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099953
methyl quinoline-2-carbodithioate
CID 71374861
(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134
N-(4-acetyl-3-methylphenyl)quinoline-2-carboxamide;methane
CID 161338496
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811721

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)quinoline-2-carbothioamide?
The IUPAC name of N-(3-methylphenyl)quinoline-2-carbothioamide (CID 805782) is N-(3-methylphenyl)quinoline-2-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)quinoline-2-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)quinoline-2-carbothioamide is Cc1cccc(NC(=S)c2ccc3ccccc3n2)c1.
What is the InChIKey of N-(3-methylphenyl)quinoline-2-carbothioamide?
The InChIKey is JDHFWZDQRPMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-12-5-4-7-14(11-12)18-17(20)16-10-9-13-6-2-3-8-15(13)19-16/h2-11H,1H3,(H,18,20).
What are the key properties of N-(3-methylphenyl)quinoline-2-carbothioamide?
N-(3-methylphenyl)quinoline-2-carbothioamide has a molecular weight of 278.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)quinoline-2-carbothioamide is sourced from PubChem (CID 805782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).