N-(benzenesulfonyl)benzenecarbothioamide

C13H11NO2S2 — CID 766158

IUPACN-(benzenesulfonyl)benzenecarbothioamide
SMILESO=S(=O)(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11NO2S2/c15-18(16,12-9-5-2-6-10-12)14-13(17)11-7-3-1-4-8-11/h1-10H,(H,14,17)
InChIKeyNHRGJCJTJXYGDA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.34
Rot. Bonds3

About N-(benzenesulfonyl)benzenecarbothioamide

N-(benzenesulfonyl)benzenecarbothioamide (PubChem CID 766158) has the molecular formula C13H11NO2S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-(benzenesulfonyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)benzenecarbothioamide
PubChem CID766158
Molecular FormulaC13H11NO2S2
Molecular Weight277.37 g/mol
Exact Mass277.02
IUPAC NameN-(benzenesulfonyl)benzenecarbothioamide
SMILESO=S(=O)(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11NO2S2/c15-18(16,12-9-5-2-6-10-12)14-13(17)11-7-3-1-4-8-11/h1-10H,(H,14,17)
InChIKeyNHRGJCJTJXYGDA-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 N-(benzenesulfonyl)benzenecarbothioamide?
The IUPAC name of N-(benzenesulfonyl)benzenecarbothioamide (CID 766158) is N-(benzenesulfonyl)benzenecarbothioamide.
What is the SMILES notation for N-(benzenesulfonyl)benzenecarbothioamide?
The canonical SMILES for N-(benzenesulfonyl)benzenecarbothioamide is O=S(=O)(NC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)benzenecarbothioamide?
The InChIKey is NHRGJCJTJXYGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S2/c15-18(16,12-9-5-2-6-10-12)14-13(17)11-7-3-1-4-8-11/h1-10H,(H,14,17).
What are the key properties of N-(benzenesulfonyl)benzenecarbothioamide?
N-(benzenesulfonyl)benzenecarbothioamide has a molecular weight of 277.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)benzenecarbothioamide is sourced from PubChem (CID 766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).