5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide

C22H16BrF2N3S — CID 3944785

IUPAC5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16BrF2N3S/c23-16-5-1-14(2-6-16)20-13-21(15-3-7-17(24)8-4-15)28(27-20)22(29)26-19-11-9-18(25)10-12-19/h1-12,21H,13H2,(H,26,29)
InChIKeyTVKFXIAPJNQMPV-UHFFFAOYSA-N
MW472.36 g/mol
LogP6.28
Rot. Bonds3

About 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3944785) has the molecular formula C22H16BrF2N3S and a molecular weight of 472.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3944785
Molecular FormulaC22H16BrF2N3S
Molecular Weight472.36 g/mol
Exact Mass471.02
IUPAC Name5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESFc1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16BrF2N3S/c23-16-5-1-14(2-6-16)20-13-21(15-3-7-17(24)8-4-15)28(27-20)22(29)26-19-11-9-18(25)10-12-19/h1-12,21H,13H2,(H,26,29)
InChIKeyTVKFXIAPJNQMPV-UHFFFAOYSA-N
XLogP6.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 56.28
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-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929
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
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
CID 70677294
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 3944785) is 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is Fc1ccc(NC(=S)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is TVKFXIAPJNQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3S/c23-16-5-1-14(2-6-16)20-13-21(15-3-7-17(24)8-4-15)28(27-20)22(29)26-19-11-9-18(25)10-12-19/h1-12,21H,13H2,(H,26,29).
What are the key properties of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 472.36 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3944785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).