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

C17H15Br2N3S — CID 5114200

IUPAC3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H15Br2N3S/c1-20-17(23)22-16(12-4-8-14(19)9-5-12)10-15(21-22)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H,20,23)
InChIKeyWOGKVVIRZFPLLF-UHFFFAOYSA-N
MW453.20 g/mol
LogP4.87
Rot. Bonds2

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

3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 5114200) has the molecular formula C17H15Br2N3S and a molecular weight of 453.20 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID5114200
Molecular FormulaC17H15Br2N3S
Molecular Weight453.20 g/mol
Exact Mass450.94
IUPAC Name3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H15Br2N3S/c1-20-17(23)22-16(12-4-8-14(19)9-5-12)10-15(21-22)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H,20,23)
InChIKeyWOGKVVIRZFPLLF-UHFFFAOYSA-N
XLogP4.87
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.20
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Bromophenyl)-4,5-dihydro-N-methyl-3-(4-methylphenyl)-1H-pyrazole-1-carbothioamide
CID 2951965
5-(4-bromophenyl)-N-methyl-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953403
5-(4-Bromophenyl)-3-(3,4-dimethylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842882
3,5-Diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2911886
3-(4-bromophenyl)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3350013
3-[(E)-(4-bromophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
CID 9565790
1-Benzyl-3-[1-(3-bromophenyl)ethylideneamino]thiourea
CID 9607627
1-benzyl-3-[(E)-1-(4-bromophenyl)ethylideneamino]thiourea
CID 9629092
5-(3-Bromophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25105138
5-(4-bromophenyl)-3-(4-fluorophenyl)-N-propan-2-yl-3,4-dihydropyrazole-2-carboxamide
CID 134140658
3-(3-Bromo-phenyl)-4,5-dihydro-pyrazole-1-carbothioic acid hexylamide
CID 11100685
5-(2-Bromophenyl)-3-(3,4-dimethylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842917

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (CID 5114200) is 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1.
What is the InChIKey of 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is WOGKVVIRZFPLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N3S/c1-20-17(23)22-16(12-4-8-14(19)9-5-12)10-15(21-22)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H,20,23).
What are the key properties of 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 453.20 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromophenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 5114200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).