methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate

C16H13ClN2O2S — CID 135052449

IUPACmethyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-22-16(18-14(20)11-5-3-2-4-6-11)19-15(21)12-7-9-13(17)10-8-12/h2-10H,1H3,(H,18,19,20,21)
InChIKeyOBOLCJJMPJNGJE-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.63
Rot. Bonds2

About methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate

methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate (PubChem CID 135052449) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate
PubChem CID135052449
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Namemethyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate
SMILESCS/C(=N\C(=O)c1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-22-16(18-14(20)11-5-3-2-4-6-11)19-15(21)12-7-9-13(17)10-8-12/h2-10H,1H3,(H,18,19,20,21)
InChIKeyOBOLCJJMPJNGJE-UHFFFAOYSA-N
XLogP3.63
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate?
The IUPAC name of methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate (CID 135052449) is methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate?
The canonical SMILES for methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate is CS/C(=N\C(=O)c1ccccc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate?
The InChIKey is OBOLCJJMPJNGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-22-16(18-14(20)11-5-3-2-4-6-11)19-15(21)12-7-9-13(17)10-8-12/h2-10H,1H3,(H,18,19,20,21).
What are the key properties of methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate?
methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate has a molecular weight of 332.81 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate is sourced from PubChem (CID 135052449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).