3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide

C12H16ClN3O3S2 — CID 106277456

IUPAC3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNS(=O)(=O)c1cc(C(N)=S)ccc1Cl)C(N)=O
InChIInChI=1S/C12H16ClN3O3S2/c1-12(2,11(15)17)6-16-21(18,19)9-5-7(10(14)20)3-4-8(9)13/h3-5,16H,6H2,1-2H3,(H2,14,20)(H2,15,17)
InChIKeyFDXZKRIDZZIXEG-UHFFFAOYSA-N
MW349.87 g/mol
LogP0.76
Rot. Bonds6

About 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide

3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide (PubChem CID 106277456) has the molecular formula C12H16ClN3O3S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
PubChem CID106277456
Molecular FormulaC12H16ClN3O3S2
Molecular Weight349.87 g/mol
Exact Mass349.03
IUPAC Name3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNS(=O)(=O)c1cc(C(N)=S)ccc1Cl)C(N)=O
InChIInChI=1S/C12H16ClN3O3S2/c1-12(2,11(15)17)6-16-21(18,19)9-5-7(10(14)20)3-4-8(9)13/h3-5,16H,6H2,1-2H3,(H2,14,20)(H2,15,17)
InChIKeyFDXZKRIDZZIXEG-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
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

4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
3-[(3-amino-4-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274921
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-2,2-dimethylpropanamide
CID 106275955
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028

Frequently Asked Questions

What is the IUPAC name of 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide (CID 106277456) is 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide is CC(C)(CNS(=O)(=O)c1cc(C(N)=S)ccc1Cl)C(N)=O.
What is the InChIKey of 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide?
The InChIKey is FDXZKRIDZZIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S2/c1-12(2,11(15)17)6-16-21(18,19)9-5-7(10(14)20)3-4-8(9)13/h3-5,16H,6H2,1-2H3,(H2,14,20)(H2,15,17).
What are the key properties of 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide?
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide has a molecular weight of 349.87 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide is sourced from PubChem (CID 106277456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).