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

C11H21N3S — CID 155166764

IUPAC1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane
SMILESC1CCCN(CCSC2=NCCN2)CC1
InChIInChI=1S/C11H21N3S/c1-2-4-8-14(7-3-1)9-10-15-11-12-5-6-13-11/h1-10H2,(H,12,13)
InChIKeyVTAUZDUXFLNQBL-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.55
Rot. Bonds3

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

1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane (PubChem CID 155166764) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane
PubChem CID155166764
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane
SMILESC1CCCN(CCSC2=NCCN2)CC1
InChIInChI=1S/C11H21N3S/c1-2-4-8-14(7-3-1)9-10-15-11-12-5-6-13-11/h1-10H2,(H,12,13)
InChIKeyVTAUZDUXFLNQBL-UHFFFAOYSA-N
XLogP1.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]piperidine
CID 13018882
N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]cycloheptanamine
CID 132364897
ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate
CID 134194689
1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine
CID 169004921
2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169004927
1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]piperidine
CID 169004930
1-[2-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane
CID 169004962
1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]azepane
CID 169004997
1-[3-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)propyl]azepane
CID 169005074
1-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl]azepane
CID 169005165
2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169005287
1-[4-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane
CID 169005308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane?
The IUPAC name of 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane (CID 155166764) is 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane.
What is the SMILES notation for 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane?
The canonical SMILES for 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane is C1CCCN(CCSC2=NCCN2)CC1.
What is the InChIKey of 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane?
The InChIKey is VTAUZDUXFLNQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-2-4-8-14(7-3-1)9-10-15-11-12-5-6-13-11/h1-10H2,(H,12,13).
What are the key properties of 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane?
1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane has a molecular weight of 227.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane is sourced from PubChem (CID 155166764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).