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

C12H22N2S — CID 143389056

IUPAC4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione
SMILESCCCCC(CCC)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H22N2S/c1-3-5-7-10(6-4-2)8-11-9-13-12(15)14-11/h9-10H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyPXGJSFPEXHHDAE-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.22
Rot. Bonds7

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

4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione (PubChem CID 143389056) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione
PubChem CID143389056
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione
SMILESCCCCC(CCC)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H22N2S/c1-3-5-7-10(6-4-2)8-11-9-13-12(15)14-11/h9-10H,3-8H2,1-2H3,(H2,13,14,15)
InChIKeyPXGJSFPEXHHDAE-UHFFFAOYSA-N
XLogP4.22
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2,3,4,5,6-Hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11543100
4-[(3-Methylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11506623
4-[(2-Methylcyclohex-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11543017
2H-Imidazole-2-thione, 4-[(2-ethyl-2-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 11572105
4-(1,2,3,4,5,6,7,8-Octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11608487
2H-Imidazole-2-thione, 4-[(3-ethyl-2-cyclopenten-1-YL)methyl]-1,3-dihydro-
CID 11637074
4-(Cyclohex-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11644077
4-(2,3,4,5,6,7-hexahydro-1H-inden-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11687300
4-(3-Cyclohexylpropyl)-1,3-dihydroimidazole-2-thione
CID 15712812
4-[[3-(Aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 15949978
4-Cyclohexyl-1,3-dihydroimidazole-2-thione
CID 20361654
4-(1-Methylcyclohexyl)-1,3-dihydroimidazole-2-thione
CID 20361663

Frequently Asked Questions

What is the IUPAC name of 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione (CID 143389056) is 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione is CCCCC(CCC)Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is PXGJSFPEXHHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-5-7-10(6-4-2)8-11-9-13-12(15)14-11/h9-10H,3-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione?
4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylhexyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 143389056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).