3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one

C12H13ClN2OS — CID 11346219

IUPAC3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1CC(=O)N(CCc2ccc(Cl)cc2)C1=S
InChIInChI=1S/C12H13ClN2OS/c1-14-8-11(16)15(12(14)17)7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKeyNTIQNLVHCIJOFB-UHFFFAOYSA-N
MW268.77 g/mol
LogP1.94
Rot. Bonds3

About 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one

3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 11346219) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID11346219
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1CC(=O)N(CCc2ccc(Cl)cc2)C1=S
InChIInChI=1S/C12H13ClN2OS/c1-14-8-11(16)15(12(14)17)7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKeyNTIQNLVHCIJOFB-UHFFFAOYSA-N
XLogP1.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 11346219) is 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1CC(=O)N(CCc2ccc(Cl)cc2)C1=S.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NTIQNLVHCIJOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-14-8-11(16)15(12(14)17)7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one?
3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 268.77 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11346219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).