3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide

C15H13ClN2O2S — CID 835010

IUPAC3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O2S/c1-20-13-8-3-2-7-12(13)17-15(21)18-14(19)10-5-4-6-11(16)9-10/h2-9H,1H3,(H2,17,18,19,21)
InChIKeyYDFKTVNZZVQOSW-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.48
Rot. Bonds3

About 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide

3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 835010) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide
PubChem CID835010
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O2S/c1-20-13-8-3-2-7-12(13)17-15(21)18-14(19)10-5-4-6-11(16)9-10/h2-9H,1H3,(H2,17,18,19,21)
InChIKeyYDFKTVNZZVQOSW-UHFFFAOYSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.48
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 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide (CID 835010) is 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide is COc1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is YDFKTVNZZVQOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-20-13-8-3-2-7-12(13)17-15(21)18-14(19)10-5-4-6-11(16)9-10/h2-9H,1H3,(H2,17,18,19,21).
What are the key properties of 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 320.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 835010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).