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

C11H21N3S — CID 169005015

IUPAC2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCCN2CCCC2)=NC1
InChIInChI=1S/C11H21N3S/c1-2-6-13-11(12-5-1)15-10-9-14-7-3-4-8-14/h1-10H2,(H,12,13)
InChIKeyZUAKRHGLWVPOKY-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.55
Rot. Bonds3

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

2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169005015) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169005015
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCNC(SCCN2CCCC2)=NC1
InChIInChI=1S/C11H21N3S/c1-2-6-13-11(12-5-1)15-10-9-14-7-3-4-8-14/h1-10H2,(H,12,13)
InChIKeyZUAKRHGLWVPOKY-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169005015) is 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCNC(SCCN2CCCC2)=NC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is ZUAKRHGLWVPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-2-6-13-11(12-5-1)15-10-9-14-7-3-4-8-14/h1-10H2,(H,12,13).
What are the key properties of 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine 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 2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 169005015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).