3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione

C12H18N4S — CID 114538956

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1cc(C)n(CCCn2c(C)c[nH]c2=S)n1
InChIInChI=1S/C12H18N4S/c1-9-7-10(2)16(14-9)6-4-5-15-11(3)8-13-12(15)17/h7-8H,4-6H2,1-3H3,(H,13,17)
InChIKeyHSDFGFBOVAWLOW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.76
Rot. Bonds4

About 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione

3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 114538956) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione
PubChem CID114538956
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1cc(C)n(CCCn2c(C)c[nH]c2=S)n1
InChIInChI=1S/C12H18N4S/c1-9-7-10(2)16(14-9)6-4-5-15-11(3)8-13-12(15)17/h7-8H,4-6H2,1-3H3,(H,13,17)
InChIKeyHSDFGFBOVAWLOW-UHFFFAOYSA-N
XLogP2.76
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.76
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114537953
4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114537939
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
6-amino-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrimidine-2,4-dione
CID 114537437
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
CID 115518541
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
1-ethyl-3,5-dimethylpyrazole
CID 565993
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]methanol
CID 114541583
(3S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol
CID 133125217

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione (CID 114538956) is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione is Cc1cc(C)n(CCCn2c(C)c[nH]c2=S)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is HSDFGFBOVAWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9-7-10(2)16(14-9)6-4-5-15-11(3)8-13-12(15)17/h7-8H,4-6H2,1-3H3,(H,13,17).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione?
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 250.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 114538956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).