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

C16H22BrN3S — CID 11100685

IUPAC5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCCCCCCNC(=S)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C16H22BrN3S/c1-2-3-4-5-10-18-16(21)20-11-9-15(19-20)13-7-6-8-14(17)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,18,21)
InChIKeyDHDYLDBCVKFXLX-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.31
Rot. Bonds6

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

5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11100685) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11100685
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCCCCCCNC(=S)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C16H22BrN3S/c1-2-3-4-5-10-18-16(21)20-11-9-15(19-20)13-7-6-8-14(17)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,18,21)
InChIKeyDHDYLDBCVKFXLX-UHFFFAOYSA-N
XLogP4.31
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide (CID 11100685) is 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide is CCCCCCNC(=S)N1CCC(c2cccc(Br)c2)=N1.
What is the InChIKey of 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DHDYLDBCVKFXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-2-3-4-5-10-18-16(21)20-11-9-15(19-20)13-7-6-8-14(17)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,18,21).
What are the key properties of 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide?
5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 368.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-hexyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11100685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).