5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

C16H14BrN3S — CID 25105138

IUPAC5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccc(Br)c2)CC1c1ccccc1
InChIInChI=1S/C16H14BrN3S/c17-13-8-4-7-12(9-13)14-10-15(20(19-14)16(18)21)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,18,21)
InChIKeySOXWCTNNGLPKDC-UHFFFAOYSA-N
MW360.28 g/mol
LogP3.84
Rot. Bonds2

About 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 25105138) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID25105138
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccc(Br)c2)CC1c1ccccc1
InChIInChI=1S/C16H14BrN3S/c17-13-8-4-7-12(9-13)14-10-15(20(19-14)16(18)21)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,18,21)
InChIKeySOXWCTNNGLPKDC-UHFFFAOYSA-N
XLogP3.84
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 53.84
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

3,5-Dip-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11609265
5-(4-Bromophenyl)-4,5-dihydro-N-methyl-3-(4-methylphenyl)-1H-pyrazole-1-carbothioamide
CID 2951965
5-(4-bromophenyl)-N-methyl-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953403
3-(3-Bromo-phenyl)-4-methyl-4,5-dihydro-pyrazole-1-carbothioic acid amide
CID 9971885
3-(3-Bromophenyl)-4,5-dihydropyrazole-1-carbothioamide
CID 11140610
5-(4-Bromophenyl)-3-(3,4-dimethylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842882
5-(4-Bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524963
3,5-Diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2911886
3-(4-bromophenyl)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3350013
3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 5114200
3-[(E)-(4-bromophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
CID 9565790
1-Benzyl-3-[1-(3-bromophenyl)ethylideneamino]thiourea
CID 9607627

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 25105138) is 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccc(Br)c2)CC1c1ccccc1.
What is the InChIKey of 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is SOXWCTNNGLPKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c17-13-8-4-7-12(9-13)14-10-15(20(19-14)16(18)21)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,18,21).
What are the key properties of 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 360.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 25105138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).