3-chloro-N-(phenylcarbamothioyl)benzamide

C14H11ClN2OS — CID 1227594

IUPAC3-chloro-N-(phenylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2OS/c15-11-6-4-5-10(9-11)13(18)17-14(19)16-12-7-2-1-3-8-12/h1-9H,(H2,16,17,18,19)
InChIKeySJXMOLZQFGGHPD-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.47
Rot. Bonds2

About 3-chloro-N-(phenylcarbamothioyl)benzamide

3-chloro-N-(phenylcarbamothioyl)benzamide (PubChem CID 1227594) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is 3-chloro-N-(phenylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(phenylcarbamothioyl)benzamide
PubChem CID1227594
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC Name3-chloro-N-(phenylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2OS/c15-11-6-4-5-10(9-11)13(18)17-14(19)16-12-7-2-1-3-8-12/h1-9H,(H2,16,17,18,19)
InChIKeySJXMOLZQFGGHPD-UHFFFAOYSA-N
XLogP3.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.47
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 3-chloro-N-(phenylcarbamothioyl)benzamide?
The IUPAC name of 3-chloro-N-(phenylcarbamothioyl)benzamide (CID 1227594) is 3-chloro-N-(phenylcarbamothioyl)benzamide.
What is the SMILES notation for 3-chloro-N-(phenylcarbamothioyl)benzamide?
The canonical SMILES for 3-chloro-N-(phenylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(phenylcarbamothioyl)benzamide?
The InChIKey is SJXMOLZQFGGHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c15-11-6-4-5-10(9-11)13(18)17-14(19)16-12-7-2-1-3-8-12/h1-9H,(H2,16,17,18,19).
What are the key properties of 3-chloro-N-(phenylcarbamothioyl)benzamide?
3-chloro-N-(phenylcarbamothioyl)benzamide has a molecular weight of 290.78 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(phenylcarbamothioyl)benzamide is sourced from PubChem (CID 1227594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).