4-butyl-5-methylimidazole-2-thione

C8H12N2S — CID 126421878

IUPAC4-butyl-5-methylimidazole-2-thione
SMILESCCCCC1=NC(=S)N=C1C
InChIInChI=1S/C8H12N2S/c1-3-4-5-7-6(2)9-8(11)10-7/h3-5H2,1-2H3
InChIKeyAXKLSWPCQPJAJL-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.38
Rot. Bonds3

About 4-butyl-5-methylimidazole-2-thione

4-butyl-5-methylimidazole-2-thione (PubChem CID 126421878) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-butyl-5-methylimidazole-2-thione.

Molecular Properties

Compound Name4-butyl-5-methylimidazole-2-thione
PubChem CID126421878
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name4-butyl-5-methylimidazole-2-thione
SMILESCCCCC1=NC(=S)N=C1C
InChIInChI=1S/C8H12N2S/c1-3-4-5-7-6(2)9-8(11)10-7/h3-5H2,1-2H3
InChIKeyAXKLSWPCQPJAJL-UHFFFAOYSA-N
XLogP2.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
4,5-dibutyl-2H-triazole
CID 54195681
4-butyl-2,3,5,6-tetrachloropyridine
CID 71357980
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
4-butyl-5-propyl-2H-triazole
CID 69382239
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
4-butyl-5-ethyl-2H-triazole
CID 69383465
6-heptyl-2,5-dimethyl-2,3-dihydropyrazine
CID 6429370
5-butyl-6-methyl-1H-pyrimidine-2-thione
CID 154357950
2-butyl-1H-imidazole;hydrochloride
CID 141134528

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methylimidazole-2-thione?
The IUPAC name of 4-butyl-5-methylimidazole-2-thione (CID 126421878) is 4-butyl-5-methylimidazole-2-thione.
What is the SMILES notation for 4-butyl-5-methylimidazole-2-thione?
The canonical SMILES for 4-butyl-5-methylimidazole-2-thione is CCCCC1=NC(=S)N=C1C.
What is the InChIKey of 4-butyl-5-methylimidazole-2-thione?
The InChIKey is AXKLSWPCQPJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-3-4-5-7-6(2)9-8(11)10-7/h3-5H2,1-2H3.
What are the key properties of 4-butyl-5-methylimidazole-2-thione?
4-butyl-5-methylimidazole-2-thione has a molecular weight of 168.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methylimidazole-2-thione is sourced from PubChem (CID 126421878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).