(5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C19H18N2O2S — CID 94744468

IUPAC(5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@@H]1NC(=S)N(Cc2ccc(-c3ccc4c(c3)CCO4)cc2)C1=O
InChIInChI=1S/C19H18N2O2S/c1-12-18(22)21(19(24)20-12)11-13-2-4-14(5-3-13)15-6-7-17-16(10-15)8-9-23-17/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyOUPOMLHHHRZUOL-LBPRGKRZSA-N
MW338.43 g/mol
LogP2.89
Rot. Bonds3

About (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 94744468) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID94744468
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@@H]1NC(=S)N(Cc2ccc(-c3ccc4c(c3)CCO4)cc2)C1=O
InChIInChI=1S/C19H18N2O2S/c1-12-18(22)21(19(24)20-12)11-13-2-4-14(5-3-13)15-6-7-17-16(10-15)8-9-23-17/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyOUPOMLHHHRZUOL-LBPRGKRZSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.89
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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,6-dimethylpiperazine-2,5-dione
CID 65442474
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylpiperazin-2-one
CID 65444415
4-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylaniline
CID 81287575
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one
CID 65447258
5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601953
4,5-bis(2,3-dihydro-1-benzofuran-5-yl)-1,3-dihydroimidazole-2-thione
CID 139775443
(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324129
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
(3S)-3-amino-6-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxy-3,4-dihydroquinolin-2-one
CID 68783474
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2-thiazol-3-one
CID 15987387
1-benzyl-3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 30738722

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 94744468) is (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is C[C@@H]1NC(=S)N(Cc2ccc(-c3ccc4c(c3)CCO4)cc2)C1=O.
What is the InChIKey of (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OUPOMLHHHRZUOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-18(22)21(19(24)20-12)11-13-2-4-14(5-3-13)15-6-7-17-16(10-15)8-9-23-17/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 338.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 94744468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).