3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide

C12H13N3OS — CID 39096392

IUPAC3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide
SMILESCOc1ccc(-c2nn(C)cc2C(N)=S)cc1
InChIInChI=1S/C12H13N3OS/c1-15-7-10(12(13)17)11(14-15)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H2,13,17)
InChIKeyLFUPNANRGNWBAQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.73
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide

3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide (PubChem CID 39096392) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide
PubChem CID39096392
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide
SMILESCOc1ccc(-c2nn(C)cc2C(N)=S)cc1
InChIInChI=1S/C12H13N3OS/c1-15-7-10(12(13)17)11(14-15)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H2,13,17)
InChIKeyLFUPNANRGNWBAQ-UHFFFAOYSA-N
XLogP1.73
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide
CID 39096372
1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 163320560
1-methyl-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxylic acid
CID 43324425
2-[6-chloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]propanethioamide
CID 82030263
3-ethyl-4-(4-methoxyphenyl)-1-methylpyrazole
CID 70834828
3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 6072177
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
5-(4-methoxyphenyl)-3-methyltriazol-4-amine
CID 83638320
[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 3799605
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
3-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
CID 105423805

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide?
The IUPAC name of 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide (CID 39096392) is 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide is COc1ccc(-c2nn(C)cc2C(N)=S)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide?
The InChIKey is LFUPNANRGNWBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15-7-10(12(13)17)11(14-15)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H2,13,17).
What are the key properties of 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide?
3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide has a molecular weight of 247.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 39096392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).