3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide

C12H16ClN3O3S2 — CID 106096774

IUPAC3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H16ClN3O3S2/c1-12(2,6-10(14)17)16-21(18,19)7-3-4-8(11(15)20)9(13)5-7/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,20)
InChIKeyMXKLPGGUNVCOKD-UHFFFAOYSA-N
MW349.87 g/mol
LogP0.91
Rot. Bonds6

About 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide

3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106096774) has the molecular formula C12H16ClN3O3S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106096774
Molecular FormulaC12H16ClN3O3S2
Molecular Weight349.87 g/mol
Exact Mass349.03
IUPAC Name3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H16ClN3O3S2/c1-12(2,6-10(14)17)16-21(18,19)7-3-4-8(11(15)20)9(13)5-7/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,20)
InChIKeyMXKLPGGUNVCOKD-UHFFFAOYSA-N
XLogP0.91
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide
CID 106096174
2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 104828407
3-[(6-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanamide
CID 106098350
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide
CID 63864566
2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 114546629
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 104600873
3,4-dichloro-N-(1-chloro-2-methylpropan-2-yl)benzenesulfonamide
CID 65033108
4-[(4-amino-2-methyl-4-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106095780
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide (CID 106096774) is 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is MXKLPGGUNVCOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S2/c1-12(2,6-10(14)17)16-21(18,19)7-3-4-8(11(15)20)9(13)5-7/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,20).
What are the key properties of 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide?
3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 349.87 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).