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

C20H23N3O2S — CID 1416948

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(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)/t17-/m0/s1
InChIKeyAWAPFLPOPIRUCO-KRWDZBQOSA-N
MW369.49 g/mol
LogP3.67
Rot. Bonds4

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

(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 1416948) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID1416948
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(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)/t17-/m0/s1
InChIKeyAWAPFLPOPIRUCO-KRWDZBQOSA-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

3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 24854559
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 1291178
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 56692595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 1416948) is (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is AWAPFLPOPIRUCO-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
(3S)-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 (3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 1416948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).