4-(phenylcarbamothioylamino)benzenesulfonyl chloride

C13H11ClN2O2S2 — CID 73355544

IUPAC4-(phenylcarbamothioylamino)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-20(17,18)12-8-6-11(7-9-12)16-13(19)15-10-4-2-1-3-5-10/h1-9H,(H2,15,16,19)
InChIKeyOXAGYQXPUYZYEU-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.42
Rot. Bonds3

About 4-(phenylcarbamothioylamino)benzenesulfonyl chloride

4-(phenylcarbamothioylamino)benzenesulfonyl chloride (PubChem CID 73355544) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 4-(phenylcarbamothioylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(phenylcarbamothioylamino)benzenesulfonyl chloride
PubChem CID73355544
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC Name4-(phenylcarbamothioylamino)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-20(17,18)12-8-6-11(7-9-12)16-13(19)15-10-4-2-1-3-5-10/h1-9H,(H2,15,16,19)
InChIKeyOXAGYQXPUYZYEU-UHFFFAOYSA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(phenylcarbamothioylamino)benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diphenylthiourea
CID 700999
Slc-0111
CID 310360
Diphenylamine-4-sulfonic acid
CID 66866
Sodium diphenylamine-4-sulfonate
CID 517002
3-(3-Phenyl-ureido)-benzenesulfonamide
CID 2812287
4-[(Anilinocarbonyl)amino]benzenesulfonamide
CID 306924
1-Phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 3421033
Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
Amidapsone
CID 66267
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
4-{[(Pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 11245996
1-(4-(Methylsulfonyl)phenyl)-3-phenylurea
CID 44447099

Frequently Asked Questions

What is the IUPAC name of 4-(phenylcarbamothioylamino)benzenesulfonyl chloride?
The IUPAC name of 4-(phenylcarbamothioylamino)benzenesulfonyl chloride (CID 73355544) is 4-(phenylcarbamothioylamino)benzenesulfonyl chloride.
What is the SMILES notation for 4-(phenylcarbamothioylamino)benzenesulfonyl chloride?
The canonical SMILES for 4-(phenylcarbamothioylamino)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-(phenylcarbamothioylamino)benzenesulfonyl chloride?
The InChIKey is OXAGYQXPUYZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c14-20(17,18)12-8-6-11(7-9-12)16-13(19)15-10-4-2-1-3-5-10/h1-9H,(H2,15,16,19).
What are the key properties of 4-(phenylcarbamothioylamino)benzenesulfonyl chloride?
4-(phenylcarbamothioylamino)benzenesulfonyl chloride has a molecular weight of 326.83 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylcarbamothioylamino)benzenesulfonyl chloride is sourced from PubChem (CID 73355544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).