2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide

C13H19N3O3S2 — CID 61452668

IUPAC2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H19N3O3S2/c1-3-7-15-12(17)9-16(2)21(18,19)11-6-4-5-10(8-11)13(14)20/h4-6,8H,3,7,9H2,1-2H3,(H2,14,20)(H,15,17)
InChIKeyZNAPENSYNLMGGA-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.47
Rot. Bonds7

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

2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide (PubChem CID 61452668) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
PubChem CID61452668
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H19N3O3S2/c1-3-7-15-12(17)9-16(2)21(18,19)11-6-4-5-10(8-11)13(14)20/h4-6,8H,3,7,9H2,1-2H3,(H2,14,20)(H,15,17)
InChIKeyZNAPENSYNLMGGA-UHFFFAOYSA-N
XLogP0.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452669
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2188671
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 31391904
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide (CID 61452668) is 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide?
The InChIKey is ZNAPENSYNLMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-3-7-15-12(17)9-16(2)21(18,19)11-6-4-5-10(8-11)13(14)20/h4-6,8H,3,7,9H2,1-2H3,(H2,14,20)(H,15,17).
What are the key properties of 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide?
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide has a molecular weight of 329.45 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide is sourced from PubChem (CID 61452668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).