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

C16H14BrN3S — CID 46246093

IUPAC3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3S/c17-13-8-4-7-12(9-13)15-10-14(19-20(15)16(18)21)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,18,21)
InChIKeyDNABWOABVMGVRW-UHFFFAOYSA-N
MW360.28 g/mol
LogP3.84
Rot. Bonds2

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

3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46246093) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46246093
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1c1cccc(Br)c1
InChIInChI=1S/C16H14BrN3S/c17-13-8-4-7-12(9-13)15-10-14(19-20(15)16(18)21)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,18,21)
InChIKeyDNABWOABVMGVRW-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

(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 24854559
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 5472130
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524870
3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842882
3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952889
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
CID 97072160

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 46246093) is 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccccc2)CC1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DNABWOABVMGVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c17-13-8-4-7-12(9-13)15-10-14(19-20(15)16(18)21)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,18,21).
What are the key properties of 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(3-bromophenyl)-5-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 3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).