2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide

C13H19N3O3S2 — CID 103110430

IUPAC2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H19N3O3S2/c1-4-16(3)13(17)9(2)15-21(18,19)11-7-5-6-10(8-11)12(14)20/h5-9,15H,4H2,1-3H3,(H2,14,20)
InChIKeyLNSBSDJEGQPDRE-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.47
Rot. Bonds6

About 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide

2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide (PubChem CID 103110430) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
PubChem CID103110430
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H19N3O3S2/c1-4-16(3)13(17)9(2)15-21(18,19)11-7-5-6-10(8-11)12(14)20/h5-9,15H,4H2,1-3H3,(H2,14,20)
InChIKeyLNSBSDJEGQPDRE-UHFFFAOYSA-N
XLogP0.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110433
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 61470485
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-[(3-bromo-4-methoxyphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103113314
2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067792
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
2-[(2-amino-6-fluorophenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103106533
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide (CID 103110430) is 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)NS(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide?
The InChIKey is LNSBSDJEGQPDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-4-16(3)13(17)9(2)15-21(18,19)11-7-5-6-10(8-11)12(14)20/h5-9,15H,4H2,1-3H3,(H2,14,20).
What are the key properties of 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide?
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide has a molecular weight of 329.45 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).