6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine

C17H19N3S — CID 143152937

IUPAC6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
SMILESC1=CC(CSc2ccccc2C2=NCCCN2)=CN=CC1
InChIInChI=1S/C17H19N3S/c1-2-8-16(15(7-1)17-19-10-5-11-20-17)21-13-14-6-3-4-9-18-12-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,19,20)
InChIKeyOQSOAIDNCSZIOS-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.43
Rot. Bonds4

About 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine

6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine (PubChem CID 143152937) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine.

Molecular Properties

Compound Name6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
PubChem CID143152937
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
SMILESC1=CC(CSc2ccccc2C2=NCCCN2)=CN=CC1
InChIInChI=1S/C17H19N3S/c1-2-8-16(15(7-1)17-19-10-5-11-20-17)21-13-14-6-3-4-9-18-12-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,19,20)
InChIKeyOQSOAIDNCSZIOS-UHFFFAOYSA-N
XLogP3.43
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine?
The IUPAC name of 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine (CID 143152937) is 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine.
What is the SMILES notation for 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine?
The canonical SMILES for 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine is C1=CC(CSc2ccccc2C2=NCCCN2)=CN=CC1.
What is the InChIKey of 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine?
The InChIKey is OQSOAIDNCSZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-8-16(15(7-1)17-19-10-5-11-20-17)21-13-14-6-3-4-9-18-12-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,19,20).
What are the key properties of 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine?
6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine has a molecular weight of 297.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine is sourced from PubChem (CID 143152937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).