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

C15H19N3S — CID 61237412

IUPAC3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESCCc1c(C)nn(Cc2cccc(C(N)=S)c2)c1C
InChIInChI=1S/C15H19N3S/c1-4-14-10(2)17-18(11(14)3)9-12-6-5-7-13(8-12)15(16)19/h5-8H,4,9H2,1-3H3,(H2,16,19)
InChIKeyOOJQLXDSVLZMDO-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.74
Rot. Bonds4

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

3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 61237412) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide
PubChem CID61237412
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESCCc1c(C)nn(Cc2cccc(C(N)=S)c2)c1C
InChIInChI=1S/C15H19N3S/c1-4-14-10(2)17-18(11(14)3)9-12-6-5-7-13(8-12)15(16)19/h5-8H,4,9H2,1-3H3,(H2,16,19)
InChIKeyOOJQLXDSVLZMDO-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.74
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-methylbenzenecarbothioamide
CID 114482082
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61237223
3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
CID 62351814
2-chloro-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 62470807
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62730775
ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 63276296
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785930
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111036450
[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 61238142
3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79225299
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide (CID 61237412) is 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide is CCc1c(C)nn(Cc2cccc(C(N)=S)c2)c1C.
What is the InChIKey of 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is OOJQLXDSVLZMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-4-14-10(2)17-18(11(14)3)9-12-6-5-7-13(8-12)15(16)19/h5-8H,4,9H2,1-3H3,(H2,16,19).
What are the key properties of 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide?
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 273.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 61237412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).