2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide

C16H17ClN2S — CID 62501954

IUPAC2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1ccc(CN(C)c2cccc(Cl)c2C(N)=S)cc1
InChIInChI=1S/C16H17ClN2S/c1-11-6-8-12(9-7-11)10-19(2)14-5-3-4-13(17)15(14)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeyODAIGXJBLMTINW-UHFFFAOYSA-N
MW304.85 g/mol
LogP3.92
Rot. Bonds4

About 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide

2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide (PubChem CID 62501954) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
PubChem CID62501954
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1ccc(CN(C)c2cccc(Cl)c2C(N)=S)cc1
InChIInChI=1S/C16H17ClN2S/c1-11-6-8-12(9-7-11)10-19(2)14-5-3-4-13(17)15(14)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeyODAIGXJBLMTINW-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 53.92
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

2-chloro-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 62502960
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
CID 106863542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide (CID 62501954) is 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide is Cc1ccc(CN(C)c2cccc(Cl)c2C(N)=S)cc1.
What is the InChIKey of 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide?
The InChIKey is ODAIGXJBLMTINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11-6-8-12(9-7-11)10-19(2)14-5-3-4-13(17)15(14)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20).
What are the key properties of 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide?
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide has a molecular weight of 304.85 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 62501954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).