6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one

C11H10N4OS — CID 824710

IUPAC6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESNc1[nH]c(=S)[nH]c(=O)c1/N=C/c1ccccc1
InChIInChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+
InChIKeySAKOXVNKDMWWLF-AWNIVKPZSA-N
MW246.30 g/mol
LogP1.77
Rot. Bonds2

About 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one

6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 824710) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID824710
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESNc1[nH]c(=S)[nH]c(=O)c1/N=C/c1ccccc1
InChIInChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+
InChIKeySAKOXVNKDMWWLF-AWNIVKPZSA-N
XLogP1.77
TPSA87.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one (CID 824710) is 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one is Nc1[nH]c(=S)[nH]c(=O)c1/N=C/c1ccccc1.
What is the InChIKey of 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SAKOXVNKDMWWLF-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+.
What are the key properties of 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 246.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 824710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).