5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide

C15H14BrN3OS — CID 11068494

IUPAC5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(NCc1ccco1)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C15H14BrN3OS/c16-12-4-1-3-11(9-12)14-6-7-19(18-14)15(21)17-10-13-5-2-8-20-13/h1-5,8-9H,6-7,10H2,(H,17,21)
InChIKeyUNNMFHPMAUPGIQ-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.53
Rot. Bonds3

About 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide

5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11068494) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11068494
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(NCc1ccco1)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C15H14BrN3OS/c16-12-4-1-3-11(9-12)14-6-7-19(18-14)15(21)17-10-13-5-2-8-20-13/h1-5,8-9H,6-7,10H2,(H,17,21)
InChIKeyUNNMFHPMAUPGIQ-UHFFFAOYSA-N
XLogP3.53
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide (CID 11068494) is 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide is S=C(NCc1ccco1)N1CCC(c2cccc(Br)c2)=N1.
What is the InChIKey of 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UNNMFHPMAUPGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c16-12-4-1-3-11(9-12)14-6-7-19(18-14)15(21)17-10-13-5-2-8-20-13/h1-5,8-9H,6-7,10H2,(H,17,21).
What are the key properties of 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 364.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).