4-chloro-N-phenylbenzenecarbothioamide

C13H10ClNS — CID 3001414

IUPAC4-chloro-N-phenylbenzenecarbothioamide
SMILESS=C(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNS/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16)
InChIKeyYNKJKAJUCJLCLE-UHFFFAOYSA-N
MW247.75 g/mol
LogP4.13
Rot. Bonds2

About 4-chloro-N-phenylbenzenecarbothioamide

4-chloro-N-phenylbenzenecarbothioamide (PubChem CID 3001414) has the molecular formula C13H10ClNS and a molecular weight of 247.75 g/mol. Its IUPAC name is 4-chloro-N-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-phenylbenzenecarbothioamide
PubChem CID3001414
Molecular FormulaC13H10ClNS
Molecular Weight247.75 g/mol
Exact Mass247.02
IUPAC Name4-chloro-N-phenylbenzenecarbothioamide
SMILESS=C(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNS/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16)
InChIKeyYNKJKAJUCJLCLE-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-chloro-N-phenylbenzenecarbothioamide?
The IUPAC name of 4-chloro-N-phenylbenzenecarbothioamide (CID 3001414) is 4-chloro-N-phenylbenzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-phenylbenzenecarbothioamide?
The canonical SMILES for 4-chloro-N-phenylbenzenecarbothioamide is S=C(Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-phenylbenzenecarbothioamide?
The InChIKey is YNKJKAJUCJLCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16).
What are the key properties of 4-chloro-N-phenylbenzenecarbothioamide?
4-chloro-N-phenylbenzenecarbothioamide has a molecular weight of 247.75 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-phenylbenzenecarbothioamide is sourced from PubChem (CID 3001414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).