3-phenylpyrazole-1-carbothialdehyde

C10H8N2S — CID 174821331

IUPAC3-phenylpyrazole-1-carbothialdehyde
SMILESS=Cn1ccc(-c2ccccc2)n1
InChIInChI=1S/C10H8N2S/c13-8-12-7-6-10(11-12)9-4-2-1-3-5-9/h1-8H
InChIKeyILTAYORPYCIWTH-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.36
Rot. Bonds2

About 3-phenylpyrazole-1-carbothialdehyde

3-phenylpyrazole-1-carbothialdehyde (PubChem CID 174821331) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-phenylpyrazole-1-carbothialdehyde.

Molecular Properties

Compound Name3-phenylpyrazole-1-carbothialdehyde
PubChem CID174821331
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name3-phenylpyrazole-1-carbothialdehyde
SMILESS=Cn1ccc(-c2ccccc2)n1
InChIInChI=1S/C10H8N2S/c13-8-12-7-6-10(11-12)9-4-2-1-3-5-9/h1-8H
InChIKeyILTAYORPYCIWTH-UHFFFAOYSA-N
XLogP2.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-phenylpyrazole-1-carbothialdehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-1-[(E)-pyrrolidin-2-ylidenemethyl]pyrazole
CID 155383232
1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;chromium
CID 87759550
1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;molybdenum
CID 87992508
3-phenyl-1-[2-[2-(3-phenylpyrazol-1-yl)ethoxy]ethyl]pyrazole
CID 11684541
3-(3-phenylpyrazol-1-yl)propan-1-amine
CID 57225194
N-[2-(3-phenylpyrazol-1-yl)ethyl]formamide
CID 118524378
3-(3-phenylpyrazol-1-yl)-1H-indole
CID 177256581
(2S)-2-(3-phenylpyrazol-1-yl)propan-1-amine
CID 118514487
4-[(3-phenylpyrazol-1-yl)methyl]phenol
CID 59752932
[(2S)-1-(3-phenylpyrazol-1-yl)propan-2-yl]azanium
CID 144959097
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248
2-[(3-phenylpyrazol-1-yl)methyl]pyridine
CID 118497014

Frequently Asked Questions

What is the IUPAC name of 3-phenylpyrazole-1-carbothialdehyde?
The IUPAC name of 3-phenylpyrazole-1-carbothialdehyde (CID 174821331) is 3-phenylpyrazole-1-carbothialdehyde.
What is the SMILES notation for 3-phenylpyrazole-1-carbothialdehyde?
The canonical SMILES for 3-phenylpyrazole-1-carbothialdehyde is S=Cn1ccc(-c2ccccc2)n1.
What is the InChIKey of 3-phenylpyrazole-1-carbothialdehyde?
The InChIKey is ILTAYORPYCIWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c13-8-12-7-6-10(11-12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 3-phenylpyrazole-1-carbothialdehyde?
3-phenylpyrazole-1-carbothialdehyde has a molecular weight of 188.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpyrazole-1-carbothialdehyde is sourced from PubChem (CID 174821331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).