1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane

C12H23N3S — CID 169005165

IUPAC1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane
SMILESC1CCCN(CCCSC2=NCCN2)CC1
InChIInChI=1S/C12H23N3S/c1-2-4-9-15(8-3-1)10-5-11-16-12-13-6-7-14-12/h1-11H2,(H,13,14)
InChIKeyDOXRLNXFEQXQDA-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.94
Rot. Bonds4

About 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane

1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane (PubChem CID 169005165) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane.

Molecular Properties

Compound Name1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane
PubChem CID169005165
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane
SMILESC1CCCN(CCCSC2=NCCN2)CC1
InChIInChI=1S/C12H23N3S/c1-2-4-9-15(8-3-1)10-5-11-16-12-13-6-7-14-12/h1-11H2,(H,13,14)
InChIKeyDOXRLNXFEQXQDA-UHFFFAOYSA-N
XLogP1.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane?
The IUPAC name of 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane (CID 169005165) is 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane.
What is the SMILES notation for 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane?
The canonical SMILES for 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane is C1CCCN(CCCSC2=NCCN2)CC1.
What is the InChIKey of 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane?
The InChIKey is DOXRLNXFEQXQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-4-9-15(8-3-1)10-5-11-16-12-13-6-7-14-12/h1-11H2,(H,13,14).
What are the key properties of 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane?
1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane has a molecular weight of 241.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane is sourced from PubChem (CID 169005165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).