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

C12H15N3OS — CID 46946667

IUPAC5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)CC2C)cc1
InChIInChI=1S/C12H15N3OS/c1-8-7-15(12(13)17)14-11(8)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,17)
InChIKeyMDYLCXRXRBUPSO-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.59
Rot. Bonds2

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

5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46946667) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46946667
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)CC2C)cc1
InChIInChI=1S/C12H15N3OS/c1-8-7-15(12(13)17)14-11(8)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,17)
InChIKeyMDYLCXRXRBUPSO-UHFFFAOYSA-N
XLogP1.59
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.59
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 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide (CID 46946667) is 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(N)=S)CC2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MDYLCXRXRBUPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-7-15(12(13)17)14-11(8)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,17).
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 249.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46946667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).