3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C11H11ClN2OS — CID 17394339

IUPAC3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1NC(=S)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H11ClN2OS/c1-7-10(15)14(11(16)13-7)6-8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyPMTDSQQRKHCBLI-UHFFFAOYSA-N
MW254.74 g/mol
LogP1.95
Rot. Bonds2

About 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 17394339) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID17394339
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1NC(=S)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H11ClN2OS/c1-7-10(15)14(11(16)13-7)6-8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyPMTDSQQRKHCBLI-UHFFFAOYSA-N
XLogP1.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 17394339) is 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is CC1NC(=S)N(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PMTDSQQRKHCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-10(15)14(11(16)13-7)6-8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3,(H,13,16).
What are the key properties of 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 254.74 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).