2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

C12H23N3S — CID 169005228

IUPAC2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCCCN2CCCC2)=NC1
InChIInChI=1S/C12H23N3S/c1-2-7-14-12(13-6-1)16-11-5-10-15-8-3-4-9-15/h1-11H2,(H,13,14)
InChIKeyILUOKCXHNQRUME-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.94
Rot. Bonds4

About 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169005228) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169005228
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCCCN2CCCC2)=NC1
InChIInChI=1S/C12H23N3S/c1-2-7-14-12(13-6-1)16-11-5-10-15-8-3-4-9-15/h1-11H2,(H,13,14)
InChIKeyILUOKCXHNQRUME-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 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169005228) is 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCNC(SCCCN2CCCC2)=NC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is ILUOKCXHNQRUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-7-14-12(13-6-1)16-11-5-10-15-8-3-4-9-15/h1-11H2,(H,13,14).
What are the key properties of 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine 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 2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 169005228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).