4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione

C13H24N2S — CID 143389054

IUPAC4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione
SMILESCCCCC(CCC)C(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C13H24N2S/c1-4-6-8-11(7-5-2)10(3)12-9-14-13(16)15-12/h9-11H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyXJPUMQSNJKCKKG-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.78
Rot. Bonds7

About 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione

4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione (PubChem CID 143389054) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione
PubChem CID143389054
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione
SMILESCCCCC(CCC)C(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C13H24N2S/c1-4-6-8-11(7-5-2)10(3)12-9-14-13(16)15-12/h9-11H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyXJPUMQSNJKCKKG-UHFFFAOYSA-N
XLogP4.78
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.78
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-[(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-(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-Cyclohexyl-1,3-dihydroimidazole-2-thione
CID 20361654
4-(1-Methylcyclohexyl)-1,3-dihydroimidazole-2-thione
CID 20361663
4-Pentan-3-yl-1,3-dihydroimidazole-2-thione
CID 20361671
4-[(3,4-Dimethylcyclohex-3-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 21986051
4-[(4-Methylcyclohex-3-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 21986059

Frequently Asked Questions

What is the IUPAC name of 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione (CID 143389054) is 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione is CCCCC(CCC)C(C)c1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione?
The InChIKey is XJPUMQSNJKCKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-4-6-8-11(7-5-2)10(3)12-9-14-13(16)15-12/h9-11H,4-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione?
4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione has a molecular weight of 240.42 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propylheptan-2-yl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 143389054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).