1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea

C13H11ClN2O2S2 — CID 3951730

IUPAC1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea
SMILESO=S(=O)(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-6-8-11(9-7-10)15-13(19)16-20(17,18)12-4-2-1-3-5-12/h1-9H,(H2,15,16,19)
InChIKeyYOBPIZCNASHFMN-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.02
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea

1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea (PubChem CID 3951730) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea
PubChem CID3951730
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC Name1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea
SMILESO=S(=O)(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-6-8-11(9-7-10)15-13(19)16-20(17,18)12-4-2-1-3-5-12/h1-9H,(H2,15,16,19)
InChIKeyYOBPIZCNASHFMN-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea (CID 3951730) is 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea is O=S(=O)(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea?
The InChIKey is YOBPIZCNASHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c14-10-6-8-11(9-7-10)15-13(19)16-20(17,18)12-4-2-1-3-5-12/h1-9H,(H2,15,16,19).
What are the key properties of 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea?
1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea has a molecular weight of 326.83 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 3951730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).