3-(2-methylbutyl)-1H-imidazole-2-thione

C8H14N2S — CID 62693099

IUPAC3-(2-methylbutyl)-1H-imidazole-2-thione
SMILESCCC(C)Cn1cc[nH]c1=S
InChIInChI=1S/C8H14N2S/c1-3-7(2)6-10-5-4-9-8(10)11/h4-5,7H,3,6H2,1-2H3,(H,9,11)
InChIKeyJDKIUAOLSHOHHP-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-methylbutyl)-1H-imidazole-2-thione

3-(2-methylbutyl)-1H-imidazole-2-thione (PubChem CID 62693099) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(2-methylbutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methylbutyl)-1H-imidazole-2-thione
PubChem CID62693099
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-(2-methylbutyl)-1H-imidazole-2-thione
SMILESCCC(C)Cn1cc[nH]c1=S
InChIInChI=1S/C8H14N2S/c1-3-7(2)6-10-5-4-9-8(10)11/h4-5,7H,3,6H2,1-2H3,(H,9,11)
InChIKeyJDKIUAOLSHOHHP-UHFFFAOYSA-N
XLogP2.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.59
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-propyl-1H-imidazole-2-thiol
CID 4961587
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
3-methyl-3-propyl-1H-imidazol-3-ium-2-thione
CID 88435497
1-butyl-3-methyl-1H-imidazol-1-ium-2-thione chloride
CID 141507600
3-(cyclopropylmethyl)-1H-imidazole-2-thione
CID 33787871

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methylbutyl)-1H-imidazole-2-thione (CID 62693099) is 3-(2-methylbutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methylbutyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methylbutyl)-1H-imidazole-2-thione is CCC(C)Cn1cc[nH]c1=S.
What is the InChIKey of 3-(2-methylbutyl)-1H-imidazole-2-thione?
The InChIKey is JDKIUAOLSHOHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-7(2)6-10-5-4-9-8(10)11/h4-5,7H,3,6H2,1-2H3,(H,9,11).
What are the key properties of 3-(2-methylbutyl)-1H-imidazole-2-thione?
3-(2-methylbutyl)-1H-imidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 62693099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).