(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C22H18BrN3S — CID 25333821

IUPAC(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3S/c23-18-13-11-17(12-14-18)21-15-20(16-7-3-1-4-8-16)25-26(21)22(27)24-19-9-5-2-6-10-19/h1-14,21H,15H2,(H,24,27)/t21-/m0/s1
InChIKeyAUADLSDKILZVSW-NRFANRHFSA-N
MW436.38 g/mol
LogP6.00
Rot. Bonds3

About (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 25333821) has the molecular formula C22H18BrN3S and a molecular weight of 436.38 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID25333821
Molecular FormulaC22H18BrN3S
Molecular Weight436.38 g/mol
Exact Mass435.04
IUPAC Name(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3S/c23-18-13-11-17(12-14-18)21-15-20(16-7-3-1-4-8-16)25-26(21)22(27)24-19-9-5-2-6-10-19/h1-14,21H,15H2,(H,24,27)/t21-/m0/s1
InChIKeyAUADLSDKILZVSW-NRFANRHFSA-N
XLogP6.00
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.00
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

5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 118706126
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197547

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 25333821) is (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is S=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AUADLSDKILZVSW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18BrN3S/c23-18-13-11-17(12-14-18)21-15-20(16-7-3-1-4-8-16)25-26(21)22(27)24-19-9-5-2-6-10-19/h1-14,21H,15H2,(H,24,27)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 436.38 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 25333821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).