1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane

C12H23N3S — CID 169004962

IUPAC1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane
SMILESC1CCCN(CCSC2=NCCCN2)CC1
InChIInChI=1S/C12H23N3S/c1-2-4-9-15(8-3-1)10-11-16-12-13-6-5-7-14-12/h1-11H2,(H,13,14)
InChIKeyAOQZOJINADQKOJ-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.94
Rot. Bonds3

About 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane

1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane (PubChem CID 169004962) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane
PubChem CID169004962
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane
SMILESC1CCCN(CCSC2=NCCCN2)CC1
InChIInChI=1S/C12H23N3S/c1-2-4-9-15(8-3-1)10-11-16-12-13-6-5-7-14-12/h1-11H2,(H,13,14)
InChIKeyAOQZOJINADQKOJ-UHFFFAOYSA-N
XLogP1.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane?
The IUPAC name of 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane (CID 169004962) is 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane.
What is the SMILES notation for 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane?
The canonical SMILES for 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane is C1CCCN(CCSC2=NCCCN2)CC1.
What is the InChIKey of 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane?
The InChIKey is AOQZOJINADQKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-4-9-15(8-3-1)10-11-16-12-13-6-5-7-14-12/h1-11H2,(H,13,14).
What are the key properties of 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane?
1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane has a molecular weight of 241.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethyl]azepane is sourced from PubChem (CID 169004962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).