1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one

C13H12N4OS — CID 145412253

IUPAC1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one
SMILESC=Nc1c(N=C)n(Cc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C13H12N4OS/c1-14-10-11(15-2)17(13(19)16-12(10)18)8-9-6-4-3-5-7-9/h3-7H,1-2,8H2,(H,16,18,19)
InChIKeySMSNWGPALOSHML-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.62
Rot. Bonds4

About 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one

1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one (PubChem CID 145412253) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one
PubChem CID145412253
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one
SMILESC=Nc1c(N=C)n(Cc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C13H12N4OS/c1-14-10-11(15-2)17(13(19)16-12(10)18)8-9-6-4-3-5-7-9/h3-7H,1-2,8H2,(H,16,18,19)
InChIKeySMSNWGPALOSHML-UHFFFAOYSA-N
XLogP2.62
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one (CID 145412253) is 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one is C=Nc1c(N=C)n(Cc2ccccc2)c(=S)[nH]c1=O.
What is the InChIKey of 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SMSNWGPALOSHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-14-10-11(15-2)17(13(19)16-12(10)18)8-9-6-4-3-5-7-9/h3-7H,1-2,8H2,(H,16,18,19).
What are the key properties of 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one?
1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 272.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 145412253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).