3-methyl-2-(methylamino)benzenecarbothioamide

C9H12N2S — CID 107107657

IUPAC3-methyl-2-(methylamino)benzenecarbothioamide
SMILESCNc1c(C)cccc1C(N)=S
InChIInChI=1S/C9H12N2S/c1-6-4-3-5-7(9(10)12)8(6)11-2/h3-5,11H,1-2H3,(H2,10,12)
InChIKeyCYGZMCIBWIDIMS-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.67
Rot. Bonds2

About 3-methyl-2-(methylamino)benzenecarbothioamide

3-methyl-2-(methylamino)benzenecarbothioamide (PubChem CID 107107657) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 3-methyl-2-(methylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(methylamino)benzenecarbothioamide
PubChem CID107107657
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name3-methyl-2-(methylamino)benzenecarbothioamide
SMILESCNc1c(C)cccc1C(N)=S
InChIInChI=1S/C9H12N2S/c1-6-4-3-5-7(9(10)12)8(6)11-2/h3-5,11H,1-2H3,(H2,10,12)
InChIKeyCYGZMCIBWIDIMS-UHFFFAOYSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
CID 107108627
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
CID 107107793
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(methylamino)benzenecarbothioamide (CID 107107657) is 3-methyl-2-(methylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(methylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(methylamino)benzenecarbothioamide is CNc1c(C)cccc1C(N)=S.
What is the InChIKey of 3-methyl-2-(methylamino)benzenecarbothioamide?
The InChIKey is CYGZMCIBWIDIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-4-3-5-7(9(10)12)8(6)11-2/h3-5,11H,1-2H3,(H2,10,12).
What are the key properties of 3-methyl-2-(methylamino)benzenecarbothioamide?
3-methyl-2-(methylamino)benzenecarbothioamide has a molecular weight of 180.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylamino)benzenecarbothioamide is sourced from PubChem (CID 107107657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).