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

C15H15N3S2 — CID 11543974

IUPAC3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(N)=S)cc1
InChIInChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)13-9-12(14-3-2-8-20-14)17-18(13)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19)
InChIKeyOVCCLBDMXPMYHZ-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.45
Rot. Bonds2

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

3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11543974) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11543974
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(N)=S)cc1
InChIInChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)13-9-12(14-3-2-8-20-14)17-18(13)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19)
InChIKeyOVCCLBDMXPMYHZ-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 11543974) is 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2CC(c3cccs3)=NN2C(N)=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OVCCLBDMXPMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-10-4-6-11(7-5-10)13-9-12(14-3-2-8-20-14)17-18(13)15(16)19/h2-8,13H,9H2,1H3,(H2,16,19).
What are the key properties of 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-methylphenyl)-5-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 3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11543974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).