4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide

C16H21N3S — CID 114482082

IUPAC4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCCc1c(C)nn(Cc2ccc(C(N)=S)cc2C)c1C
InChIInChI=1S/C16H21N3S/c1-5-15-11(3)18-19(12(15)4)9-14-7-6-13(16(17)20)8-10(14)2/h6-8H,5,9H2,1-4H3,(H2,17,20)
InChIKeyUWKILZNBMIYHLC-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.05
Rot. Bonds4

About 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide

4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482082) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide
PubChem CID114482082
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCCc1c(C)nn(Cc2ccc(C(N)=S)cc2C)c1C
InChIInChI=1S/C16H21N3S/c1-5-15-11(3)18-19(12(15)4)9-14-7-6-13(16(17)20)8-10(14)2/h6-8H,5,9H2,1-4H3,(H2,17,20)
InChIKeyUWKILZNBMIYHLC-UHFFFAOYSA-N
XLogP3.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.05
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

4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61237223
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483656
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 61237412
3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 114482094
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458941
[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 61238142
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
1-[1-[(2,4-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 82300123
N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772164
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide (CID 114482082) is 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide is CCc1c(C)nn(Cc2ccc(C(N)=S)cc2C)c1C.
What is the InChIKey of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is UWKILZNBMIYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-5-15-11(3)18-19(12(15)4)9-14-7-6-13(16(17)20)8-10(14)2/h6-8H,5,9H2,1-4H3,(H2,17,20).
What are the key properties of 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide?
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 287.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).