6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

C12H11Cl2N3OS — CID 46201828

IUPAC6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3OS/c13-8-2-1-7(9(14)5-8)3-4-17-10(15)6-11(18)16-12(17)19/h1-2,5-6H,3-4,15H2,(H,16,18,19)
InChIKeyYVBBBCMIDKDAQH-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.04
Rot. Bonds3

About 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 46201828) has the molecular formula C12H11Cl2N3OS and a molecular weight of 316.21 g/mol. Its IUPAC name is 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID46201828
Molecular FormulaC12H11Cl2N3OS
Molecular Weight316.21 g/mol
Exact Mass315.00
IUPAC Name6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3OS/c13-8-2-1-7(9(14)5-8)3-4-17-10(15)6-11(18)16-12(17)19/h1-2,5-6H,3-4,15H2,(H,16,18,19)
InChIKeyYVBBBCMIDKDAQH-UHFFFAOYSA-N
XLogP3.04
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.04
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-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 46201828) is 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YVBBBCMIDKDAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS/c13-8-2-1-7(9(14)5-8)3-4-17-10(15)6-11(18)16-12(17)19/h1-2,5-6H,3-4,15H2,(H,16,18,19).
What are the key properties of 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 316.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 46201828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).