(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C20H16BrN3OS — CID 41084633

IUPAC(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C20H16BrN3OS/c21-15-10-8-14(9-11-15)17-13-18(19-7-4-12-25-19)24(23-17)20(26)22-16-5-2-1-3-6-16/h1-12,18H,13H2,(H,22,26)/t18-/m0/s1
InChIKeyUIXHTJUTUXFZPX-SFHVURJKSA-N
MW426.34 g/mol
LogP5.59
Rot. Bonds3

About (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 41084633) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID41084633
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C20H16BrN3OS/c21-15-10-8-14(9-11-15)17-13-18(19-7-4-12-25-19)24(23-17)20(26)22-16-5-2-1-3-6-16/h1-12,18H,13H2,(H,22,26)/t18-/m0/s1
InChIKeyUIXHTJUTUXFZPX-SFHVURJKSA-N
XLogP5.59
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
CID 177419417
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929
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)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 30886614
N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 41084633) is (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is S=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1.
What is the InChIKey of (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UIXHTJUTUXFZPX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c21-15-10-8-14(9-11-15)17-13-18(19-7-4-12-25-19)24(23-17)20(26)22-16-5-2-1-3-6-16/h1-12,18H,13H2,(H,22,26)/t18-/m0/s1.
What are the key properties of (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 426.34 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 41084633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).