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

C18H18BrN3OS — CID 4277554

IUPAC5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1
InChIInChI=1S/C18H18BrN3OS/c1-20-18(24)22-17(13-5-9-15(23-2)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,11H2,1-2H3,(H,20,24)
InChIKeyJYSYYGJGTRDDKP-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.11
Rot. Bonds3

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

5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 4277554) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID4277554
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC Name5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1
InChIInChI=1S/C18H18BrN3OS/c1-20-18(24)22-17(13-5-9-15(23-2)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,11H2,1-2H3,(H,20,24)
InChIKeyJYSYYGJGTRDDKP-UHFFFAOYSA-N
XLogP4.11
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842884
5-(4-Bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 168271633
3-(4-bromophenyl)-5-(4-methoxyphenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953364
4-(4-bromophenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 137653343
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 5418092
(2Z)-N-(4-methoxybenzyl)-2-(1-phenylethylidene)hydrazinecarbothioamide
CID 5934016
3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2925408
5-(3,4-dimethoxyphenyl)-N-methyl-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 5169992
3-(3,4-Dibromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 49799527
3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 2952532
5-(3,4-dimethoxyphenyl)-N-methyl-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953298
(7E)-7-(4-ethoxybenzylidene)-3-(4-ethoxyphenyl)-N-(prop-2-en-1-yl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide
CID 5885798

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (CID 4277554) is 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is JYSYYGJGTRDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-20-18(24)22-17(13-5-9-15(23-2)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,11H2,1-2H3,(H,20,24).
What are the key properties of 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 404.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 4277554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).