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

C17H16BrN3S — CID 2953403

IUPAC3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3S/c1-19-17(22)21-16(13-7-9-14(18)10-8-13)11-15(20-21)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H,19,22)
InChIKeyOJTYYRRQDMDNBS-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.10
Rot. Bonds2

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

3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2953403) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2953403
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3S/c1-19-17(22)21-16(13-7-9-14(18)10-8-13)11-15(20-21)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H,19,22)
InChIKeyOJTYYRRQDMDNBS-UHFFFAOYSA-N
XLogP4.10
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.10
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 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2953403) is 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OJTYYRRQDMDNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/c1-19-17(22)21-16(13-7-9-14(18)10-8-13)11-15(20-21)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H,19,22).
What are the key properties of 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 374.31 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2953403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).