2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide

C12H17N3O3S2 — CID 43375348

IUPAC2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H17N3O3S2/c1-14(2)11(16)8-15(3)20(17,18)10-6-4-5-9(7-10)12(13)19/h4-7H,8H2,1-3H3,(H2,13,19)
InChIKeyMUPCESRJADEVEU-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.03
Rot. Bonds5

About 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide

2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 43375348) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID43375348
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H17N3O3S2/c1-14(2)11(16)8-15(3)20(17,18)10-6-4-5-9(7-10)12(13)19/h4-7H,8H2,1-3H3,(H2,13,19)
InChIKeyMUPCESRJADEVEU-UHFFFAOYSA-N
XLogP0.03
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.03
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

3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452668
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9226973
2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 60873816

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide (CID 43375348) is 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is MUPCESRJADEVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-14(2)11(16)8-15(3)20(17,18)10-6-4-5-9(7-10)12(13)19/h4-7H,8H2,1-3H3,(H2,13,19).
What are the key properties of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 315.42 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 43375348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).