2-(benzylsulfanylmethyl)-3H-pteridin-4-one

C14H12N4OS — CID 135536693

IUPAC2-(benzylsulfanylmethyl)-3H-pteridin-4-one
SMILESO=c1[nH]c(CSCc2ccccc2)nc2nccnc12
InChIInChI=1S/C14H12N4OS/c19-14-12-13(16-7-6-15-12)17-11(18-14)9-20-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,17,18,19)
InChIKeyRHGGDTBUDKBQIN-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.15
Rot. Bonds4

About 2-(benzylsulfanylmethyl)-3H-pteridin-4-one

2-(benzylsulfanylmethyl)-3H-pteridin-4-one (PubChem CID 135536693) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-3H-pteridin-4-one.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-3H-pteridin-4-one
PubChem CID135536693
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-(benzylsulfanylmethyl)-3H-pteridin-4-one
SMILESO=c1[nH]c(CSCc2ccccc2)nc2nccnc12
InChIInChI=1S/C14H12N4OS/c19-14-12-13(16-7-6-15-12)17-11(18-14)9-20-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,17,18,19)
InChIKeyRHGGDTBUDKBQIN-UHFFFAOYSA-N
XLogP2.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-3H-pteridin-4-one?
The IUPAC name of 2-(benzylsulfanylmethyl)-3H-pteridin-4-one (CID 135536693) is 2-(benzylsulfanylmethyl)-3H-pteridin-4-one.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-3H-pteridin-4-one?
The canonical SMILES for 2-(benzylsulfanylmethyl)-3H-pteridin-4-one is O=c1[nH]c(CSCc2ccccc2)nc2nccnc12.
What is the InChIKey of 2-(benzylsulfanylmethyl)-3H-pteridin-4-one?
The InChIKey is RHGGDTBUDKBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c19-14-12-13(16-7-6-15-12)17-11(18-14)9-20-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,17,18,19).
What are the key properties of 2-(benzylsulfanylmethyl)-3H-pteridin-4-one?
2-(benzylsulfanylmethyl)-3H-pteridin-4-one has a molecular weight of 284.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-3H-pteridin-4-one is sourced from PubChem (CID 135536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).