2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide

C13H19N3O3S2 — CID 106920031

IUPAC2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)N(C)C)ccc1C(N)=S
InChIInChI=1S/C13H19N3O3S2/c1-9-7-10(5-6-11(9)13(14)20)21(18,19)16(4)8-12(17)15(2)3/h5-7H,8H2,1-4H3,(H2,14,20)
InChIKeyNROVSVJUJGPZEF-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.34
Rot. Bonds5

About 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide

2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 106920031) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID106920031
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)N(C)C)ccc1C(N)=S
InChIInChI=1S/C13H19N3O3S2/c1-9-7-10(5-6-11(9)13(14)20)21(18,19)16(4)8-12(17)15(2)3/h5-7H,8H2,1-4H3,(H2,14,20)
InChIKeyNROVSVJUJGPZEF-UHFFFAOYSA-N
XLogP0.34
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 43215455
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
N,N-dimethyl-2-[methyl-(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 39622713
5-[[2-(diethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzamide
CID 34040667
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844
4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 43215458
2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935867
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 106919187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide (CID 106920031) is 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide is Cc1cc(S(=O)(=O)N(C)CC(=O)N(C)C)ccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is NROVSVJUJGPZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-9-7-10(5-6-11(9)13(14)20)21(18,19)16(4)8-12(17)15(2)3/h5-7H,8H2,1-4H3,(H2,14,20).
What are the key properties of 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 329.45 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 106920031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).