3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide

C9H12ClN3O2S2 — CID 113370429

IUPAC3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide
SMILESCN(C)NS(=O)(=O)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C9H12ClN3O2S2/c1-13(2)12-17(14,15)8-4-3-6(9(11)16)5-7(8)10/h3-5,12H,1-2H3,(H2,11,16)
InChIKeyAEAULWKGTJXCHK-UHFFFAOYSA-N
MW293.80 g/mol
LogP0.73
Rot. Bonds4

About 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide

3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide (PubChem CID 113370429) has the molecular formula C9H12ClN3O2S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide
PubChem CID113370429
Molecular FormulaC9H12ClN3O2S2
Molecular Weight293.80 g/mol
Exact Mass293.01
IUPAC Name3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide
SMILESCN(C)NS(=O)(=O)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C9H12ClN3O2S2/c1-13(2)12-17(14,15)8-4-3-6(9(11)16)5-7(8)10/h3-5,12H,1-2H3,(H2,11,16)
InChIKeyAEAULWKGTJXCHK-UHFFFAOYSA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 2117580
4-Chloro-3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzenecarbothioamide
CID 80694564
4-Chloro-3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 80695851
4-Chloro-3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 80703912
4-(aminomethyl)-2-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 104055455
4-(aminomethyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 104055678
4-(aminomethyl)-2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 104055860
4-(aminomethyl)-2-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 104055866
4-(aminomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 104055868
4-(aminomethyl)-2-chloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 104056049
4-(aminomethyl)-2-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 104056217
4-(aminomethyl)-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 104056325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide (CID 113370429) is 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide is CN(C)NS(=O)(=O)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide?
The InChIKey is AEAULWKGTJXCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S2/c1-13(2)12-17(14,15)8-4-3-6(9(11)16)5-7(8)10/h3-5,12H,1-2H3,(H2,11,16).
What are the key properties of 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide?
3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide has a molecular weight of 293.80 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 113370429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).