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

C14H27N3S — CID 169005308

IUPAC1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane
SMILESC1CCCN(CCCCSC2=NCCCN2)CC1
InChIInChI=1S/C14H27N3S/c1-2-4-11-17(10-3-1)12-5-6-13-18-14-15-8-7-9-16-14/h1-13H2,(H,15,16)
InChIKeyVGQPYHLDBKVIJE-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.73
Rot. Bonds5

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

1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane (PubChem CID 169005308) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane.

Molecular Properties

Compound Name1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane
PubChem CID169005308
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane
SMILESC1CCCN(CCCCSC2=NCCCN2)CC1
InChIInChI=1S/C14H27N3S/c1-2-4-11-17(10-3-1)12-5-6-13-18-14-15-8-7-9-16-14/h1-13H2,(H,15,16)
InChIKeyVGQPYHLDBKVIJE-UHFFFAOYSA-N
XLogP2.73
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.73
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 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane?
The IUPAC name of 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane (CID 169005308) is 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane.
What is the SMILES notation for 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane?
The canonical SMILES for 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane is C1CCCN(CCCCSC2=NCCCN2)CC1.
What is the InChIKey of 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane?
The InChIKey is VGQPYHLDBKVIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-2-4-11-17(10-3-1)12-5-6-13-18-14-15-8-7-9-16-14/h1-13H2,(H,15,16).
What are the key properties of 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane?
1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane has a molecular weight of 269.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)butyl]azepane is sourced from PubChem (CID 169005308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).