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

C18H18BrN3S — CID 46842882

IUPAC3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(Br)cc3)C2)cc1C
InChIInChI=1S/C18H18BrN3S/c1-11-3-4-14(9-12(11)2)16-10-17(22(21-16)18(20)23)13-5-7-15(19)8-6-13/h3-9,17H,10H2,1-2H3,(H2,20,23)
InChIKeyNGVQHAXJXAYXSR-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.46
Rot. Bonds2

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

3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842882) has the molecular formula C18H18BrN3S and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842882
Molecular FormulaC18H18BrN3S
Molecular Weight388.33 g/mol
Exact Mass387.04
IUPAC Name3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(Br)cc3)C2)cc1C
InChIInChI=1S/C18H18BrN3S/c1-11-3-4-14(9-12(11)2)16-10-17(22(21-16)18(20)23)13-5-7-15(19)8-6-13/h3-9,17H,10H2,1-2H3,(H2,20,23)
InChIKeyNGVQHAXJXAYXSR-UHFFFAOYSA-N
XLogP4.46
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.46
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)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 24854559
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842921
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 5472130
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524870
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842882) is 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3ccc(Br)cc3)C2)cc1C.
What is the InChIKey of 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is NGVQHAXJXAYXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3S/c1-11-3-4-14(9-12(11)2)16-10-17(22(21-16)18(20)23)13-5-7-15(19)8-6-13/h3-9,17H,10H2,1-2H3,(H2,20,23).
What are the key properties of 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 388.33 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).