4-phenylbenzenecarbothioamide

C13H11NS — CID 15785125

IUPAC4-phenylbenzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H11NS/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,14,15)
InChIKeyHYDDAJTWPBWUOB-UHFFFAOYSA-N
MW213.31 g/mol
LogP2.99
Rot. Bonds2

About 4-phenylbenzenecarbothioamide

4-phenylbenzenecarbothioamide (PubChem CID 15785125) has the molecular formula C13H11NS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name4-phenylbenzenecarbothioamide
PubChem CID15785125
Molecular FormulaC13H11NS
Molecular Weight213.31 g/mol
Exact Mass213.06
IUPAC Name4-phenylbenzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H11NS/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,14,15)
InChIKeyHYDDAJTWPBWUOB-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 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 ≤ 52.99
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-phenylbenzenecarbothioamide?
The IUPAC name of 4-phenylbenzenecarbothioamide (CID 15785125) is 4-phenylbenzenecarbothioamide.
What is the SMILES notation for 4-phenylbenzenecarbothioamide?
The canonical SMILES for 4-phenylbenzenecarbothioamide is NC(=S)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenylbenzenecarbothioamide?
The InChIKey is HYDDAJTWPBWUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NS/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,14,15).
What are the key properties of 4-phenylbenzenecarbothioamide?
4-phenylbenzenecarbothioamide has a molecular weight of 213.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbenzenecarbothioamide is sourced from PubChem (CID 15785125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).