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

C18H18BrN3O2S — CID 24854559

IUPAC5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1OC
InChIInChI=1S/C18H18BrN3O2S/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(21-22(15)18(20)25)11-3-6-13(19)7-4-11/h3-9,15H,10H2,1-2H3,(H2,20,25)
InChIKeyROPUDIJAWMYXLH-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.86
Rot. Bonds4

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

5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 24854559) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID24854559
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1OC
InChIInChI=1S/C18H18BrN3O2S/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(21-22(15)18(20)25)11-3-6-13(19)7-4-11/h3-9,15H,10H2,1-2H3,(H2,20,25)
InChIKeyROPUDIJAWMYXLH-UHFFFAOYSA-N
XLogP3.86
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842882
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729231
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 121050032

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 24854559) is 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1OC.
What is the InChIKey of 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is ROPUDIJAWMYXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(21-22(15)18(20)25)11-3-6-13(19)7-4-11/h3-9,15H,10H2,1-2H3,(H2,20,25).
What are the key properties of 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 420.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 24854559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).