5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C19H21N3OS — CID 46842884

IUPAC5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIInChI=1S/C19H21N3OS/c1-12-4-5-15(10-13(12)2)17-11-18(22(21-17)19(20)24)14-6-8-16(23-3)9-7-14/h4-10,18H,11H2,1-3H3,(H2,20,24)
InChIKeyDHEZMKZYJNFVFC-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.71
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46842884) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46842884
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1
InChIInChI=1S/C19H21N3OS/c1-12-4-5-15(10-13(12)2)17-11-18(22(21-17)19(20)24)14-6-8-16(23-3)9-7-14/h4-10,18H,11H2,1-3H3,(H2,20,24)
InChIKeyDHEZMKZYJNFVFC-UHFFFAOYSA-N
XLogP3.71
TPSA50.85 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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-Dimethylphenyl)-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 46842885
5-(4-Methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524871
5-(4-Methoxyphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524964
[3-(4-Bromophenyl)-5-(4-methoxyphenyl)(2-pyrazolinyl)](methylamino)methane-1-t hione
CID 4277554
3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 15324420
5-(4-Methylphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 168294094
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 5418092
(2Z)-N-(4-methoxybenzyl)-2-(1-phenylethylidene)hydrazinecarbothioamide
CID 5934016
1-Benzyl-3-[(E)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9651203
3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2925408
5-(3,4-dimethoxyphenyl)-N-methyl-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 5169992
(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 16203447

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 46842884) is 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is DHEZMKZYJNFVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-12-4-5-15(10-13(12)2)17-11-18(22(21-17)19(20)24)14-6-8-16(23-3)9-7-14/h4-10,18H,11H2,1-3H3,(H2,20,24).
What are the key properties of 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 339.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46842884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).