4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione

C9H15N2S+ — CID 91133437

IUPAC4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione
SMILESC[C+](C)C(C)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C9H14N2S/c1-6(2)7(3)4-8-5-10-9(12)11-8/h5,7H,4H2,1-3H3,(H-,10,11,12)/p+1
InChIKeyQYHVRBNLVUIJEL-UHFFFAOYSA-O
MW183.30 g/mol
LogP2.87
Rot. Bonds3

About 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione

4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione (PubChem CID 91133437) has the molecular formula C9H15N2S+ and a molecular weight of 183.30 g/mol. Its IUPAC name is 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione
PubChem CID91133437
Molecular FormulaC9H15N2S+
Molecular Weight183.30 g/mol
Exact Mass183.10
IUPAC Name4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione
SMILESC[C+](C)C(C)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C9H14N2S/c1-6(2)7(3)4-8-5-10-9(12)11-8/h5,7H,4H2,1-3H3,(H-,10,11,12)/p+1
InChIKeyQYHVRBNLVUIJEL-UHFFFAOYSA-O
XLogP2.87
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione (CID 91133437) is 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione is C[C+](C)C(C)Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is QYHVRBNLVUIJEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2S/c1-6(2)7(3)4-8-5-10-9(12)11-8/h5,7H,4H2,1-3H3,(H-,10,11,12)/p+1.
What are the key properties of 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione?
4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 183.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 91133437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).