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

C16H18N2S — CID 107107914

IUPAC3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccccc1CNc1c(C)cccc1C(N)=S
InChIInChI=1S/C16H18N2S/c1-11-6-3-4-8-13(11)10-18-15-12(2)7-5-9-14(15)16(17)19/h3-9,18H,10H2,1-2H3,(H2,17,19)
InChIKeyRESNVVRRBVNDLS-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.55
Rot. Bonds4

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

3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide (PubChem CID 107107914) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
PubChem CID107107914
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccccc1CNc1c(C)cccc1C(N)=S
InChIInChI=1S/C16H18N2S/c1-11-6-3-4-8-13(11)10-18-15-12(2)7-5-9-14(15)16(17)19/h3-9,18H,10H2,1-2H3,(H2,17,19)
InChIKeyRESNVVRRBVNDLS-UHFFFAOYSA-N
XLogP3.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide (CID 107107914) is 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide is Cc1ccccc1CNc1c(C)cccc1C(N)=S.
What is the InChIKey of 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is RESNVVRRBVNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-11-6-3-4-8-13(11)10-18-15-12(2)7-5-9-14(15)16(17)19/h3-9,18H,10H2,1-2H3,(H2,17,19).
What are the key properties of 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107107914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).