2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine

C14H27N3S — CID 169004927

IUPAC2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCCN(CCCSC2=NCCCCN2)CC1
InChIInChI=1S/C14H27N3S/c1-2-6-11-17(10-5-1)12-7-13-18-14-15-8-3-4-9-16-14/h1-13H2,(H,15,16)
InChIKeyASHIAHUHEIVRPG-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.73
Rot. Bonds4

About 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169004927) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169004927
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCCN(CCCSC2=NCCCCN2)CC1
InChIInChI=1S/C14H27N3S/c1-2-6-11-17(10-5-1)12-7-13-18-14-15-8-3-4-9-16-14/h1-13H2,(H,15,16)
InChIKeyASHIAHUHEIVRPG-UHFFFAOYSA-N
XLogP2.73
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.73
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 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169004927) is 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCCN(CCCSC2=NCCCCN2)CC1.
What is the InChIKey of 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is ASHIAHUHEIVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-2-6-11-17(10-5-1)12-7-13-18-14-15-8-3-4-9-16-14/h1-13H2,(H,15,16).
What are the key properties of 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 269.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 169004927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).