3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide

C16H18N2S — CID 62971238

IUPAC3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1ccccc1CN(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C16H18N2S/c1-12-6-3-4-7-14(12)11-18(2)15-9-5-8-13(10-15)16(17)19/h3-10H,11H2,1-2H3,(H2,17,19)
InChIKeyYNWRMORQYQQWGH-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.27
Rot. Bonds4

About 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide

3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide (PubChem CID 62971238) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
PubChem CID62971238
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1ccccc1CN(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C16H18N2S/c1-12-6-3-4-7-14(12)11-18(2)15-9-5-8-13(10-15)16(17)19/h3-10H,11H2,1-2H3,(H2,17,19)
InChIKeyYNWRMORQYQQWGH-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.27
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

3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
3-[imidazo[1,2-a]pyridin-2-ylmethyl(methyl)amino]benzenecarbothioamide
CID 62970898
N-(3-carbamothioylphenyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80722470
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79754667
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681
4-N-methyl-4-N-[(2-methylphenyl)methyl]pyridine-2,4-diamine
CID 113367573
2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
CID 81060954

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide (CID 62971238) is 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide is Cc1ccccc1CN(C)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide?
The InChIKey is YNWRMORQYQQWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-6-3-4-7-14(12)11-18(2)15-9-5-8-13(10-15)16(17)19/h3-10H,11H2,1-2H3,(H2,17,19).
What are the key properties of 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide?
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 62971238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).