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

C15H29N3S — CID 169005287

IUPAC2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCCN(CCCCSC2=NCCCCN2)CC1
InChIInChI=1S/C15H29N3S/c1-2-6-12-18(11-5-1)13-7-8-14-19-15-16-9-3-4-10-17-15/h1-14H2,(H,16,17)
InChIKeyYUKHJBULQWXWPT-UHFFFAOYSA-N
MW283.48 g/mol
LogP3.12
Rot. Bonds5

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

2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169005287) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169005287
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCCN(CCCCSC2=NCCCCN2)CC1
InChIInChI=1S/C15H29N3S/c1-2-6-12-18(11-5-1)13-7-8-14-19-15-16-9-3-4-10-17-15/h1-14H2,(H,16,17)
InChIKeyYUKHJBULQWXWPT-UHFFFAOYSA-N
XLogP3.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.12
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-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169005287) is 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCCN(CCCCSC2=NCCCCN2)CC1.
What is the InChIKey of 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is YUKHJBULQWXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-2-6-12-18(11-5-1)13-7-8-14-19-15-16-9-3-4-10-17-15/h1-14H2,(H,16,17).
What are the key properties of 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 283.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)butylsulfanyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 169005287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).