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

C19H21N3O2S — CID 2953298

IUPAC3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21N3O2S/c1-20-19(25)22-16(12-15(21-22)13-7-5-4-6-8-13)14-9-10-17(23-2)18(11-14)24-3/h4-11,16H,12H2,1-3H3,(H,20,25)
InChIKeyBJPKZAHEEJCKCK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.36
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2953298) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2953298
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21N3O2S/c1-20-19(25)22-16(12-15(21-22)13-7-5-4-6-8-13)14-9-10-17(23-2)18(11-14)24-3/h4-11,16H,12H2,1-3H3,(H,20,25)
InChIKeyBJPKZAHEEJCKCK-UHFFFAOYSA-N
XLogP3.36
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2953298) is 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is BJPKZAHEEJCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-20-19(25)22-16(12-15(21-22)13-7-5-4-6-8-13)14-9-10-17(23-2)18(11-14)24-3/h4-11,16H,12H2,1-3H3,(H,20,25).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(3,4-dimethoxyphenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 355.46 g/mol, XLogP of 3.36, 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-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2953298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).