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

C11H11N3O3S — CID 2823591

IUPAC(5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S
InChIInChI=1S/C11H11N3O3S/c1-13-10(15)9(12-11(13)18)6-7-2-4-8(5-3-7)14(16)17/h2-5,9H,6H2,1H3,(H,12,18)/t9-/m0/s1
InChIKeyYLJLGINNNQCSMD-VIFPVBQESA-N
MW265.29 g/mol
LogP0.85
Rot. Bonds3

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

(5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2823591) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID2823591
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name(5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S
InChIInChI=1S/C11H11N3O3S/c1-13-10(15)9(12-11(13)18)6-7-2-4-8(5-3-7)14(16)17/h2-5,9H,6H2,1H3,(H,12,18)/t9-/m0/s1
InChIKeyYLJLGINNNQCSMD-VIFPVBQESA-N
XLogP0.85
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-5-(4-nitro-phenyl)-imidazolidine-2,4-dione
CID 3119445
3-(2-(Dimethylamino)ethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 3095535
(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
CID 11794277
Hydantoin, 5-(4-dimethylaminophenyl)-
CID 3040363
3-[(4-Nitrophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622540
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
CID 10721590
5-Methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-2,4-imidazolidinedione
CID 15945130
Sdccgsbi-0661985.P001
CID 2373546
N-[(butylamino)carbonothioyl]-4-nitrobenzamide
CID 2248018
N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51172376
5-[(4-Aminophenyl)methyl]imidazolidine-2,4-dione
CID 23507100
H-Pro-Phe(4-NO2)-Gly-NH2
CID 14603770

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 2823591) is (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one is CN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S.
What is the InChIKey of (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YLJLGINNNQCSMD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-13-10(15)9(12-11(13)18)6-7-2-4-8(5-3-7)14(16)17/h2-5,9H,6H2,1H3,(H,12,18)/t9-/m0/s1.
What are the key properties of (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
(5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 265.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-5-[(4-nitrophenyl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2823591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).