4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide

C16H12ClN3S — CID 63094017

IUPAC4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C16H12ClN3S/c17-13-6-7-14(16(18)21)15(8-13)20-10-12(9-19-20)11-4-2-1-3-5-11/h1-10H,(H2,18,21)
InChIKeyLXULHHFGLWOVGL-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.83
Rot. Bonds3

About 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide

4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 63094017) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide
PubChem CID63094017
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C16H12ClN3S/c17-13-6-7-14(16(18)21)15(8-13)20-10-12(9-19-20)11-4-2-1-3-5-11/h1-10H,(H2,18,21)
InChIKeyLXULHHFGLWOVGL-UHFFFAOYSA-N
XLogP3.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide (CID 63094017) is 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1-n1cc(-c2ccccc2)cn1.
What is the InChIKey of 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is LXULHHFGLWOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-13-6-7-14(16(18)21)15(8-13)20-10-12(9-19-20)11-4-2-1-3-5-11/h1-10H,(H2,18,21).
What are the key properties of 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide?
4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 313.81 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-phenylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63094017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).