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

C19H21N3OS — CID 2952532

IUPAC3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1
InChIInChI=1S/C19H21N3OS/c1-13-4-6-14(7-5-13)17-12-18(22(21-17)19(24)20-2)15-8-10-16(23-3)11-9-15/h4-11,18H,12H2,1-3H3,(H,20,24)
InChIKeyXIJKEYVMOYKQGK-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.66
Rot. Bonds3

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

3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2952532) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2952532
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1
InChIInChI=1S/C19H21N3OS/c1-13-4-6-14(7-5-13)17-12-18(22(21-17)19(24)20-2)15-8-10-16(23-3)11-9-15/h4-11,18H,12H2,1-3H3,(H,20,24)
InChIKeyXIJKEYVMOYKQGK-UHFFFAOYSA-N
XLogP3.66
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 2952532) is 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XIJKEYVMOYKQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-4-6-14(7-5-13)17-12-18(22(21-17)19(24)20-2)15-8-10-16(23-3)11-9-15/h4-11,18H,12H2,1-3H3,(H,20,24).
What are the key properties of 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 339.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2952532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).