3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C30H24BrN5S2 — CID 3008766

IUPAC3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C30H24BrN5S2/c1-20-12-14-21(15-13-20)25-18-26(36(33-25)30(37)32-22-8-4-2-5-9-22)24-19-35(23-10-6-3-7-11-23)34-29(24)27-16-17-28(31)38-27/h2-17,19,26H,18H2,1H3,(H,32,37)
InChIKeyFWWZDJTULJTIPM-UHFFFAOYSA-N
MW598.60 g/mol
LogP8.22
Rot. Bonds5

About 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3008766) has the molecular formula C30H24BrN5S2 and a molecular weight of 598.60 g/mol. Its IUPAC name is 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3008766
Molecular FormulaC30H24BrN5S2
Molecular Weight598.60 g/mol
Exact Mass597.07
IUPAC Name3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C30H24BrN5S2/c1-20-12-14-21(15-13-20)25-18-26(36(33-25)30(37)32-22-8-4-2-5-9-22)24-19-35(23-10-6-3-7-11-23)34-29(24)27-16-17-28(31)38-27/h2-17,19,26H,18H2,1H3,(H,32,37)
InChIKeyFWWZDJTULJTIPM-UHFFFAOYSA-N
XLogP8.22
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 3008766) is 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is FWWZDJTULJTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN5S2/c1-20-12-14-21(15-13-20)25-18-26(36(33-25)30(37)32-22-8-4-2-5-9-22)24-19-35(23-10-6-3-7-11-23)34-29(24)27-16-17-28(31)38-27/h2-17,19,26H,18H2,1H3,(H,32,37).
What are the key properties of 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 598.60 g/mol, XLogP of 8.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3008766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).