3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide

C13H15N3S — CID 39096372

IUPAC3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide
SMILESCc1ccc(-c2nn(C)cc2C(N)=S)cc1C
InChIInChI=1S/C13H15N3S/c1-8-4-5-10(6-9(8)2)12-11(13(14)17)7-16(3)15-12/h4-7H,1-3H3,(H2,14,17)
InChIKeyKKBXGFKBTFFOLO-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.34
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide

3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide (PubChem CID 39096372) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide
PubChem CID39096372
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide
SMILESCc1ccc(-c2nn(C)cc2C(N)=S)cc1C
InChIInChI=1S/C13H15N3S/c1-8-4-5-10(6-9(8)2)12-11(13(14)17)7-16(3)15-12/h4-7H,1-3H3,(H2,14,17)
InChIKeyKKBXGFKBTFFOLO-UHFFFAOYSA-N
XLogP2.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.34
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-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide
CID 39096392
1-[3-(3,4-dimethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096758
2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39134102
4-(1,4-dimethylpyrazol-3-yl)-2-methylphenol
CID 136970221
3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
CID 61270937
[1-tert-butyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanol
CID 39095894
1-methyl-3-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 43324436
(3,4-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802720
2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanamine
CID 28866284
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
3-(3-chloro-4-fluorophenyl)-1-methylpyrazol-4-amine
CID 83217060

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide (CID 39096372) is 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide is Cc1ccc(-c2nn(C)cc2C(N)=S)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide?
The InChIKey is KKBXGFKBTFFOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-8-4-5-10(6-9(8)2)12-11(13(14)17)7-16(3)15-12/h4-7H,1-3H3,(H2,14,17).
What are the key properties of 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide?
3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide has a molecular weight of 245.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 39096372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).