(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide

C20H24N4OS — CID 1291178

IUPAC(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H24N4OS/c1-21-20(26)24-19(15-5-9-16(10-6-15)23(2)3)13-18(22-24)14-7-11-17(25-4)12-8-14/h5-12,19H,13H2,1-4H3,(H,21,26)/t19-/m0/s1
InChIKeyIRZCIGMOYMHWKF-IBGZPJMESA-N
MW368.51 g/mol
LogP3.42
Rot. Bonds4

About (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide

(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 1291178) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID1291178
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H24N4OS/c1-21-20(26)24-19(15-5-9-16(10-6-15)23(2)3)13-18(22-24)14-7-11-17(25-4)12-8-14/h5-12,19H,13H2,1-4H3,(H,21,26)/t19-/m0/s1
InChIKeyIRZCIGMOYMHWKF-IBGZPJMESA-N
XLogP3.42
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
3-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488295
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 42844639
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (CID 1291178) is (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is IRZCIGMOYMHWKF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4OS/c1-21-20(26)24-19(15-5-9-16(10-6-15)23(2)3)13-18(22-24)14-7-11-17(25-4)12-8-14/h5-12,19H,13H2,1-4H3,(H,21,26)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 368.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 1291178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).