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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Related Compounds

3-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339310
6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 46206727
6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 821249
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione
CID 73295703
6-amino-1-(3-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 7060706
4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5295802
6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione
CID 90036330
bis(2-(2,4-dichlorophenyl)ethanamine);hydrochloride
CID 175176503
1-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzimidazol-5-amine
CID 62507980
3-[4-(2,4-dichlorophenyl)butyl]imidazolidine-2,4-dione
CID 99797531
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 804985

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).