4,5-diheptyl-1,3-dihydroimidazole-2-thione

C17H32N2S — CID 154178392

IUPAC4,5-diheptyl-1,3-dihydroimidazole-2-thione
SMILESCCCCCCCc1[nH]c(=S)[nH]c1CCCCCCC
InChIInChI=1S/C17H32N2S/c1-3-5-7-9-11-13-15-16(19-17(20)18-15)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H2,18,19,20)
InChIKeyCGLFPXDYUVWCOS-UHFFFAOYSA-N
MW296.52 g/mol
LogP6.10
Rot. Bonds12

About 4,5-diheptyl-1,3-dihydroimidazole-2-thione

4,5-diheptyl-1,3-dihydroimidazole-2-thione (PubChem CID 154178392) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 4,5-diheptyl-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4,5-diheptyl-1,3-dihydroimidazole-2-thione
PubChem CID154178392
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name4,5-diheptyl-1,3-dihydroimidazole-2-thione
SMILESCCCCCCCc1[nH]c(=S)[nH]c1CCCCCCC
InChIInChI=1S/C17H32N2S/c1-3-5-7-9-11-13-15-16(19-17(20)18-15)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H2,18,19,20)
InChIKeyCGLFPXDYUVWCOS-UHFFFAOYSA-N
XLogP6.10
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dipropyl-1,3-dihydroimidazole-2-thione
CID 10081096
4,5-Dipentyl-1,3-dihydroimidazole-2-thione
CID 69452167
1,3,4,5,6,7,8,9-Octahydrocycloocta[d]imidazole-2-thione
CID 80121957
4-butyl-5-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 5200293
1,3,4,5,6,7,8,9,10,11,12,13-Dodecahydrocyclododeca[d]imidazole-2-thione
CID 80121668

Frequently Asked Questions

What is the IUPAC name of 4,5-diheptyl-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4,5-diheptyl-1,3-dihydroimidazole-2-thione (CID 154178392) is 4,5-diheptyl-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4,5-diheptyl-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4,5-diheptyl-1,3-dihydroimidazole-2-thione is CCCCCCCc1[nH]c(=S)[nH]c1CCCCCCC.
What is the InChIKey of 4,5-diheptyl-1,3-dihydroimidazole-2-thione?
The InChIKey is CGLFPXDYUVWCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-3-5-7-9-11-13-15-16(19-17(20)18-15)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 4,5-diheptyl-1,3-dihydroimidazole-2-thione?
4,5-diheptyl-1,3-dihydroimidazole-2-thione has a molecular weight of 296.52 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diheptyl-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 154178392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).