4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C11H17N3OS — CID 3906144

IUPAC4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCSCCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C11H17N3OS/c1-16-7-5-9-8-4-2-3-6-12-10(8)14-11(15)13-9/h2-7H2,1H3,(H2,12,13,14,15)
InChIKeyLHXFOTNOPIQSFR-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.42
Rot. Bonds3

About 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3906144) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3906144
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCSCCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C11H17N3OS/c1-16-7-5-9-8-4-2-3-6-12-10(8)14-11(15)13-9/h2-7H2,1H3,(H2,12,13,14,15)
InChIKeyLHXFOTNOPIQSFR-UHFFFAOYSA-N
XLogP1.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3906144) is 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CSCCc1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is LHXFOTNOPIQSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-16-7-5-9-8-4-2-3-6-12-10(8)14-11(15)13-9/h2-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 239.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3906144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).