N-phenylbenzenecarbothioamide

C13H11NS — CID 668263

IUPACN-phenylbenzenecarbothioamide
SMILESS=C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
InChIKeyBOQKCADLPNLYCZ-UHFFFAOYSA-N
MW213.31 g/mol
LogP3.47
Rot. Bonds2

About N-phenylbenzenecarbothioamide

N-phenylbenzenecarbothioamide (PubChem CID 668263) has the molecular formula C13H11NS and a molecular weight of 213.31 g/mol. Its IUPAC name is N-phenylbenzenecarbothioamide.

Molecular Properties

Compound NameN-phenylbenzenecarbothioamide
PubChem CID668263
Molecular FormulaC13H11NS
Molecular Weight213.31 g/mol
Exact Mass213.06
IUPAC NameN-phenylbenzenecarbothioamide
SMILESS=C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
InChIKeyBOQKCADLPNLYCZ-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 53.47
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 N-phenylbenzenecarbothioamide?
The IUPAC name of N-phenylbenzenecarbothioamide (CID 668263) is N-phenylbenzenecarbothioamide.
What is the SMILES notation for N-phenylbenzenecarbothioamide?
The canonical SMILES for N-phenylbenzenecarbothioamide is S=C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-phenylbenzenecarbothioamide?
The InChIKey is BOQKCADLPNLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15).
What are the key properties of N-phenylbenzenecarbothioamide?
N-phenylbenzenecarbothioamide has a molecular weight of 213.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylbenzenecarbothioamide is sourced from PubChem (CID 668263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).