2-pent-4-enylsulfanyl-3H-pteridin-4-one

C11H12N4OS — CID 137175902

IUPAC2-pent-4-enylsulfanyl-3H-pteridin-4-one
SMILESC=CCCCSc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C11H12N4OS/c1-2-3-4-7-17-11-14-9-8(10(16)15-11)12-5-6-13-9/h2,5-6H,1,3-4,7H2,(H,13,14,15,16)
InChIKeyXYHVVWCKBQNNBT-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.77
Rot. Bonds5

About 2-pent-4-enylsulfanyl-3H-pteridin-4-one

2-pent-4-enylsulfanyl-3H-pteridin-4-one (PubChem CID 137175902) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-pent-4-enylsulfanyl-3H-pteridin-4-one.

Molecular Properties

Compound Name2-pent-4-enylsulfanyl-3H-pteridin-4-one
PubChem CID137175902
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-pent-4-enylsulfanyl-3H-pteridin-4-one
SMILESC=CCCCSc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C11H12N4OS/c1-2-3-4-7-17-11-14-9-8(10(16)15-11)12-5-6-13-9/h2,5-6H,1,3-4,7H2,(H,13,14,15,16)
InChIKeyXYHVVWCKBQNNBT-UHFFFAOYSA-N
XLogP1.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
CID 135585433
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432
2-amino-3H-pteridin-4-one;azane
CID 174295951
2-amino-3H-pteridin-4-one;methanamine
CID 146301753
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135546485
2-piperidin-1-yl-3H-pteridin-4-one
CID 137198974
CID 172754985
CID 172754985
4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal
CID 142437442
2-(benzylsulfanylmethyl)-3H-pteridin-4-one
CID 135536693
2-(propylamino)-3H-pteridin-4-one
CID 141118544
2-pyridin-4-yl-3H-pteridin-4-one
CID 135932000

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-enylsulfanyl-3H-pteridin-4-one?
The IUPAC name of 2-pent-4-enylsulfanyl-3H-pteridin-4-one (CID 137175902) is 2-pent-4-enylsulfanyl-3H-pteridin-4-one.
What is the SMILES notation for 2-pent-4-enylsulfanyl-3H-pteridin-4-one?
The canonical SMILES for 2-pent-4-enylsulfanyl-3H-pteridin-4-one is C=CCCCSc1nc2nccnc2c(=O)[nH]1.
What is the InChIKey of 2-pent-4-enylsulfanyl-3H-pteridin-4-one?
The InChIKey is XYHVVWCKBQNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-2-3-4-7-17-11-14-9-8(10(16)15-11)12-5-6-13-9/h2,5-6H,1,3-4,7H2,(H,13,14,15,16).
What are the key properties of 2-pent-4-enylsulfanyl-3H-pteridin-4-one?
2-pent-4-enylsulfanyl-3H-pteridin-4-one has a molecular weight of 248.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enylsulfanyl-3H-pteridin-4-one is sourced from PubChem (CID 137175902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).