6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one

C10H8ClN3OS — CID 821249

IUPAC6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3OS/c11-6-1-3-7(4-2-6)14-8(12)5-9(15)13-10(14)16/h1-5H,12H2,(H,13,15,16)
InChIKeyMEVVPIPZBNIUQF-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.13
Rot. Bonds1

About 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 821249) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID821249
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3OS/c11-6-1-3-7(4-2-6)14-8(12)5-9(15)13-10(14)16/h1-5H,12H2,(H,13,15,16)
InChIKeyMEVVPIPZBNIUQF-UHFFFAOYSA-N
XLogP2.13
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one (CID 821249) is 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is MEVVPIPZBNIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-6-1-3-7(4-2-6)14-8(12)5-9(15)13-10(14)16/h1-5H,12H2,(H,13,15,16).
What are the key properties of 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 253.71 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 821249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).