4-pyridin-4-ylbenzenecarbothioamide

C12H10N2S — CID 87543159

IUPAC4-pyridin-4-ylbenzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H10N2S/c13-12(15)11-3-1-9(2-4-11)10-5-7-14-8-6-10/h1-8H,(H2,13,15)
InChIKeyOJJDJXGRJYPCIT-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.38
Rot. Bonds2

About 4-pyridin-4-ylbenzenecarbothioamide

4-pyridin-4-ylbenzenecarbothioamide (PubChem CID 87543159) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-pyridin-4-ylbenzenecarbothioamide.

Molecular Properties

Compound Name4-pyridin-4-ylbenzenecarbothioamide
PubChem CID87543159
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name4-pyridin-4-ylbenzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H10N2S/c13-12(15)11-3-1-9(2-4-11)10-5-7-14-8-6-10/h1-8H,(H2,13,15)
InChIKeyOJJDJXGRJYPCIT-UHFFFAOYSA-N
XLogP2.38
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
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 4-pyridin-4-ylbenzenecarbothioamide?
The IUPAC name of 4-pyridin-4-ylbenzenecarbothioamide (CID 87543159) is 4-pyridin-4-ylbenzenecarbothioamide.
What is the SMILES notation for 4-pyridin-4-ylbenzenecarbothioamide?
The canonical SMILES for 4-pyridin-4-ylbenzenecarbothioamide is NC(=S)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-pyridin-4-ylbenzenecarbothioamide?
The InChIKey is OJJDJXGRJYPCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c13-12(15)11-3-1-9(2-4-11)10-5-7-14-8-6-10/h1-8H,(H2,13,15).
What are the key properties of 4-pyridin-4-ylbenzenecarbothioamide?
4-pyridin-4-ylbenzenecarbothioamide has a molecular weight of 214.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbenzenecarbothioamide is sourced from PubChem (CID 87543159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).