3-(2,3-dimethylbutyl)-1H-imidazole-2-thione

C9H16N2S — CID 64599410

IUPAC3-(2,3-dimethylbutyl)-1H-imidazole-2-thione
SMILESCC(C)C(C)Cn1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-7(2)8(3)6-11-5-4-10-9(11)12/h4-5,7-8H,6H2,1-3H3,(H,10,12)
InChIKeyMITZJMNOJSREPC-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.84
Rot. Bonds3

About 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione

3-(2,3-dimethylbutyl)-1H-imidazole-2-thione (PubChem CID 64599410) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-1H-imidazole-2-thione
PubChem CID64599410
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(2,3-dimethylbutyl)-1H-imidazole-2-thione
SMILESCC(C)C(C)Cn1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-7(2)8(3)6-11-5-4-10-9(11)12/h4-5,7-8H,6H2,1-3H3,(H,10,12)
InChIKeyMITZJMNOJSREPC-UHFFFAOYSA-N
XLogP2.84
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Imidazole-2-thiol, 1-butyl-
CID 3034213
1-(2-Methylpropyl)-1H-imidazole-2-thiol
CID 3035130
1-Pentyl-1,3-dihydro-2H-imidazole-2-thione
CID 4214085
1-hexyl-1,3-dihydro-2H-imidazole-2-thione
CID 64183878
1-[3-(Dimethylamino)propyl]-1,3-dihydro-2H-imidazole-2-thione
CID 29062800
3-(3-methylbutyl)-1H-imidazole-2-thione
CID 43148438
3-(3-Methylbutyl)-1,2-dihydroimidazole
CID 69984701
3-butyl-3-methyl-1H-imidazol-3-ium-2-thione
CID 88434107
1-butyl-3-methyl-1H-imidazol-1-ium-2-thione chloride
CID 141507600
3-(2,3-Dimethylbutyl)-1,2-dihydroimidazole
CID 163670860
3-(cyclopropylmethyl)-1H-imidazole-2-thione
CID 33787871
3-(2-methylbutan-2-yl)-1H-imidazole-2-thione
CID 43148476

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione (CID 64599410) is 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione is CC(C)C(C)Cn1cc[nH]c1=S.
What is the InChIKey of 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione?
The InChIKey is MITZJMNOJSREPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-7(2)8(3)6-11-5-4-10-9(11)12/h4-5,7-8H,6H2,1-3H3,(H,10,12).
What are the key properties of 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione?
3-(2,3-dimethylbutyl)-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 64599410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).