5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C15H15N3S2 — CID 45113790

IUPAC5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3cccs3)C2)cc1
InChIInChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-20-14)18(17-12)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19)
InChIKeyVYTPOAZVTWWCPM-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.45
Rot. Bonds2

About 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 45113790) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID45113790
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3cccs3)C2)cc1
InChIInChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-20-14)18(17-12)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19)
InChIKeyVYTPOAZVTWWCPM-UHFFFAOYSA-N
XLogP3.45
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.45
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

5-(3-Methylphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879907
3,5-DI(Thiophen-2-YL)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11500284
3-(Thiophen-2-YL)-5-P-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11543974
5-(4-Chlorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11652699
1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 5349826
3-(4-methylphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862911
1-benzyl-3-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 6905206
5-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]-1H-imidazole-2-thione
CID 16242352
3-(5-ethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3427728
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(1-phenylethyl)-5-(5-propyl-3-thienyl)-
CID 4105359
4-(phenylmethyl)-3-(5-propyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843954
4-[1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2985590

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 45113790) is 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3cccs3)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VYTPOAZVTWWCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)12-9-13(14-3-2-8-20-14)18(17-12)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19).
What are the key properties of 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 301.44 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 45113790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).