2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide

C13H19N3OS — CID 114481737

IUPAC2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-9-6-10(13(14)18)4-5-11(9)7-16(3)8-12(17)15-2/h4-6H,7-8H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyTYWNLTCFGDXFPS-UHFFFAOYSA-N
MW265.38 g/mol
LogP0.81
Rot. Bonds5

About 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide

2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide (PubChem CID 114481737) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
PubChem CID114481737
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-9-6-10(13(14)18)4-5-11(9)7-16(3)8-12(17)15-2/h4-6H,7-8H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyTYWNLTCFGDXFPS-UHFFFAOYSA-N
XLogP0.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
CID 54948273
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
3-amino-4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzamide
CID 43376075
4-[[2-[(2,4-dimethylphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 9045380
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzamide
CID 114484817
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481804
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
2-[(2-aminophenyl)methyl-methylamino]-N-methylacetamide
CID 43374465

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide (CID 114481737) is 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)Cc1ccc(C(N)=S)cc1C.
What is the InChIKey of 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide?
The InChIKey is TYWNLTCFGDXFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-6-10(13(14)18)4-5-11(9)7-16(3)8-12(17)15-2/h4-6H,7-8H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide?
2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide has a molecular weight of 265.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 114481737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).