5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C19H20BrN3S — CID 3350013

IUPAC5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1
InChIInChI=1S/C19H20BrN3S/c1-12(2)13-3-5-15(6-4-13)18-11-17(22-23(18)19(21)24)14-7-9-16(20)10-8-14/h3-10,12,18H,11H2,1-2H3,(H2,21,24)
InChIKeyVTMMVYNXENQRBB-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.97
Rot. Bonds3

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

5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3350013) has the molecular formula C19H20BrN3S and a molecular weight of 402.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3350013
Molecular FormulaC19H20BrN3S
Molecular Weight402.36 g/mol
Exact Mass401.06
IUPAC Name5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1
InChIInChI=1S/C19H20BrN3S/c1-12(2)13-3-5-15(6-4-13)18-11-17(22-23(18)19(21)24)14-7-9-16(20)10-8-14/h3-10,12,18H,11H2,1-2H3,(H2,21,24)
InChIKeyVTMMVYNXENQRBB-UHFFFAOYSA-N
XLogP4.97
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.97
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-(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-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
5-(4-Bromophenyl)-3-(3,4-dimethylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842882
3-(3,4-Dimethylphenyl)-5-p-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842883
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
3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 5114200
1-Benzyl-3-[1-(3-bromophenyl)ethylideneamino]thiourea
CID 9607627
1-benzyl-3-[(E)-1-(4-bromophenyl)ethylideneamino]thiourea
CID 9629092
5-(4-methylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 14956422

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 3350013) is 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide is CC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VTMMVYNXENQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3S/c1-12(2)13-3-5-15(6-4-13)18-11-17(22-23(18)19(21)24)14-7-9-16(20)10-8-14/h3-10,12,18H,11H2,1-2H3,(H2,21,24).
What are the key properties of 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 402.36 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3350013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).