3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C20H23N3O2S — CID 5169992

IUPAC3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23N3O2S/c1-13-5-7-14(8-6-13)16-12-17(23(22-16)20(26)21-2)15-9-10-18(24-3)19(11-15)25-4/h5-11,17H,12H2,1-4H3,(H,21,26)
InChIKeyAWAPFLPOPIRUCO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.67
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 5169992) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID5169992
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23N3O2S/c1-13-5-7-14(8-6-13)16-12-17(23(22-16)20(26)21-2)15-9-10-18(24-3)19(11-15)25-4/h5-11,17H,12H2,1-4H3,(H,21,26)
InChIKeyAWAPFLPOPIRUCO-UHFFFAOYSA-N
XLogP3.67
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.67
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

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
5-(2,5-dimethoxyphenyl)-N-methyl-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2952795
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
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
4-Cyclohexyl-5-(3,4-dimethoxyphenyl)-4h-1,2,4-triazole-3-thiol
CID 750832
3-phenyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 56944939
1-Cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2955438
4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione
CID 3676411
[3-(4-Bromophenyl)-5-(4-methoxyphenyl)(2-pyrazolinyl)](methylamino)methane-1-t hione
CID 4277554
1-Cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4841092

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 5169992) is 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AWAPFLPOPIRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-5-7-14(8-6-13)16-12-17(23(22-16)20(26)21-2)15-9-10-18(24-3)19(11-15)25-4/h5-11,17H,12H2,1-4H3,(H,21,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 369.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 5169992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).