N-(benzylcarbamothioyl)-3-chlorobenzamide

C15H13ClN2OS — CID 871859

IUPACN-(benzylcarbamothioyl)-3-chlorobenzamide
SMILESO=C(NC(=S)NCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2OS/c16-13-8-4-7-12(9-13)14(19)18-15(20)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyNYNPHYAHCLMSAO-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.14
Rot. Bonds3

About N-(benzylcarbamothioyl)-3-chlorobenzamide

N-(benzylcarbamothioyl)-3-chlorobenzamide (PubChem CID 871859) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-3-chlorobenzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-3-chlorobenzamide
PubChem CID871859
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC NameN-(benzylcarbamothioyl)-3-chlorobenzamide
SMILESO=C(NC(=S)NCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2OS/c16-13-8-4-7-12(9-13)14(19)18-15(20)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyNYNPHYAHCLMSAO-UHFFFAOYSA-N
XLogP3.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(benzylcarbamothioyl)-3-chlorobenzamide?
The IUPAC name of N-(benzylcarbamothioyl)-3-chlorobenzamide (CID 871859) is N-(benzylcarbamothioyl)-3-chlorobenzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-3-chlorobenzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-3-chlorobenzamide is O=C(NC(=S)NCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-(benzylcarbamothioyl)-3-chlorobenzamide?
The InChIKey is NYNPHYAHCLMSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-13-8-4-7-12(9-13)14(19)18-15(20)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,18,19,20).
What are the key properties of N-(benzylcarbamothioyl)-3-chlorobenzamide?
N-(benzylcarbamothioyl)-3-chlorobenzamide has a molecular weight of 304.80 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-3-chlorobenzamide is sourced from PubChem (CID 871859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).