2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C11H16N2OS — CID 135504848

IUPAC2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C11H16N2OS/c1-2-3-7-15-11-12-9-6-4-5-8(9)10(14)13-11/h2-7H2,1H3,(H,12,13,14)
InChIKeySDQFKDFGDPUANU-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.15
Rot. Bonds4

About 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135504848) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135504848
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C11H16N2OS/c1-2-3-7-15-11-12-9-6-4-5-8(9)10(14)13-11/h2-7H2,1H3,(H,12,13,14)
InChIKeySDQFKDFGDPUANU-UHFFFAOYSA-N
XLogP2.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135504848) is 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCCCSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is SDQFKDFGDPUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-2-3-7-15-11-12-9-6-4-5-8(9)10(14)13-11/h2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 224.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135504848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).