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

C10H10BrN3S — CID 11140610

IUPAC5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C10H10BrN3S/c11-8-3-1-2-7(6-8)9-4-5-14(13-9)10(12)15/h1-3,6H,4-5H2,(H2,12,15)
InChIKeyFTQFCUZTYFDQCL-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.10
Rot. Bonds1

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

5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11140610) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11140610
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1CCC(c2cccc(Br)c2)=N1
InChIInChI=1S/C10H10BrN3S/c11-8-3-1-2-7(6-8)9-4-5-14(13-9)10(12)15/h1-3,6H,4-5H2,(H2,12,15)
InChIKeyFTQFCUZTYFDQCL-UHFFFAOYSA-N
XLogP2.10
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 11140610) is 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1CCC(c2cccc(Br)c2)=N1.
What is the InChIKey of 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is FTQFCUZTYFDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c11-8-3-1-2-7(6-8)9-4-5-14(13-9)10(12)15/h1-3,6H,4-5H2,(H2,12,15).
What are the key properties of 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 284.18 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11140610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).