3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C16H15N3S — CID 2911886

IUPAC3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C16H15N3S/c17-16(20)19-15(13-9-5-2-6-10-13)11-14(18-19)12-7-3-1-4-8-12/h1-10,15H,11H2,(H2,17,20)
InChIKeyTUQJYIZPEFPZPA-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.08
Rot. Bonds2

About 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2911886) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2911886
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C16H15N3S/c17-16(20)19-15(13-9-5-2-6-10-13)11-14(18-19)12-7-3-1-4-8-12/h1-10,15H,11H2,(H2,17,20)
InChIKeyTUQJYIZPEFPZPA-UHFFFAOYSA-N
XLogP3.08
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497102
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 5058774
(5R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11660015
(5S)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11674394
1-methyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 10376837
5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 14956421
(5R)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497101
3-(4-Fluorophenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11602080
3,5-Dip-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11609265
5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11674395
1-benzyl-3-[(E)-1-cyclohexylethylideneamino]thiourea
CID 6005666

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2911886) is 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is TUQJYIZPEFPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-16(20)19-15(13-9-5-2-6-10-13)11-14(18-19)12-7-3-1-4-8-12/h1-10,15H,11H2,(H2,17,20).
What are the key properties of 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2911886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).