(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one

C14H17ClN2OS2 — CID 41141327

IUPAC(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCSCC[C@@H]1NC(=S)N([C@H](C)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C14H17ClN2OS2/c1-9(10-4-3-5-11(15)8-10)17-13(18)12(6-7-20-2)16-14(17)19/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,19)/t9-,12+/m1/s1
InChIKeyDXMRUPVQBUWLFI-SKDRFNHKSA-N
MW328.89 g/mol
LogP3.24
Rot. Bonds5

About (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one

(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 41141327) has the molecular formula C14H17ClN2OS2 and a molecular weight of 328.89 g/mol. Its IUPAC name is (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID41141327
Molecular FormulaC14H17ClN2OS2
Molecular Weight328.89 g/mol
Exact Mass328.05
IUPAC Name(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCSCC[C@@H]1NC(=S)N([C@H](C)c2cccc(Cl)c2)C1=O
InChIInChI=1S/C14H17ClN2OS2/c1-9(10-4-3-5-11(15)8-10)17-13(18)12(6-7-20-2)16-14(17)19/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,19)/t9-,12+/m1/s1
InChIKeyDXMRUPVQBUWLFI-SKDRFNHKSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one
CID 52531307
5-(2-methylsulfanylethyl)-2-sulfanylidene-3-[1-[2-(trifluoromethyl)phenyl]ethyl]imidazolidin-4-one
CID 47633130
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one
CID 41143418
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
(2R)-7-bromo-4-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 170748575
1-[1-(3-chlorophenyl)ethyl]-1,3-diazinan-2-one
CID 115371054
6-amino-1-[1-(3-chlorophenyl)ethyl]pyrimidine-2,4-dione
CID 54965404
[1-(3-chlorophenyl)-3-methylsulfanylpropyl]hydrazine
CID 105289207
7-chloro-4-(2-methylsulfanylethyl)-2-propan-2-yl-5H-1,4-benzoxazepin-3-one
CID 141101702
2-(3-chlorophenyl)-5-methyl-3-(3-methylsulfanylpropyl)imidazolidin-4-one
CID 83257662
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]pyridin-2-one
CID 82897772

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one (CID 41141327) is (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one is CSCC[C@@H]1NC(=S)N([C@H](C)c2cccc(Cl)c2)C1=O.
What is the InChIKey of (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DXMRUPVQBUWLFI-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H17ClN2OS2/c1-9(10-4-3-5-11(15)8-10)17-13(18)12(6-7-20-2)16-14(17)19/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,19)/t9-,12+/m1/s1.
What are the key properties of (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one?
(5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 328.89 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(1R)-1-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 41141327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).