5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C16H13Br2N3OS — CID 46842921

IUPAC5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(O)cc1
InChIInChI=1S/C16H13Br2N3OS/c17-12-6-3-10(7-13(12)18)14-8-15(21(20-14)16(19)23)9-1-4-11(22)5-2-9/h1-7,15,22H,8H2,(H2,19,23)
InChIKeyYXHJKERWOOIPRU-UHFFFAOYSA-N
MW455.18 g/mol
LogP4.31
Rot. Bonds2

About 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842921) has the molecular formula C16H13Br2N3OS and a molecular weight of 455.18 g/mol. Its IUPAC name is 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842921
Molecular FormulaC16H13Br2N3OS
Molecular Weight455.18 g/mol
Exact Mass452.91
IUPAC Name5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(O)cc1
InChIInChI=1S/C16H13Br2N3OS/c17-12-6-3-10(7-13(12)18)14-8-15(21(20-14)16(19)23)9-1-4-11(22)5-2-9/h1-7,15,22H,8H2,(H2,19,23)
InChIKeyYXHJKERWOOIPRU-UHFFFAOYSA-N
XLogP4.31
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.18
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842921) is 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(O)cc1.
What is the InChIKey of 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is YXHJKERWOOIPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3OS/c17-12-6-3-10(7-13(12)18)14-8-15(21(20-14)16(19)23)9-1-4-11(22)5-2-9/h1-7,15,22H,8H2,(H2,19,23).
What are the key properties of 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 455.18 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).