N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide

C14H15N3O2S — CID 3577239

IUPACN-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide
SMILESCC(=O)N(C=C1C(=O)N(C)C(=S)N1C)c1ccccc1
InChIInChI=1S/C14H15N3O2S/c1-10(18)17(11-7-5-4-6-8-11)9-12-13(19)16(3)14(20)15(12)2/h4-9H,1-3H3
InChIKeyDCKNBMWSWVNIQD-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.57
Rot. Bonds2

About N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide

N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide (PubChem CID 3577239) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide
PubChem CID3577239
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide
SMILESCC(=O)N(C=C1C(=O)N(C)C(=S)N1C)c1ccccc1
InChIInChI=1S/C14H15N3O2S/c1-10(18)17(11-7-5-4-6-8-11)9-12-13(19)16(3)14(20)15(12)2/h4-9H,1-3H3
InChIKeyDCKNBMWSWVNIQD-UHFFFAOYSA-N
XLogP1.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide
CID 4210056
N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 21233395
N-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 5187139
N-[(E)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide
CID 6230404
N-[(Z)-(2-ethyl-5-oxo-3-sulfanylidene-1,2-thiazolidin-4-ylidene)methyl]-N-phenylacetamide
CID 5294505
(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
N-[(Z)-(4,6-dioxo-3-phenyl-1H-pyridazin-5-ylidene)methyl]-N-phenylacetamide
CID 110272679
methanethioyl(phenyl)carbamic acid
CID 87719444
1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 51058691
5-[[4-[hydroxymethyl(methyl)amino]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 174141289
(5Z)-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 897590
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 97103384

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide?
The IUPAC name of N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide (CID 3577239) is N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide.
What is the SMILES notation for N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide?
The canonical SMILES for N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide is CC(=O)N(C=C1C(=O)N(C)C(=S)N1C)c1ccccc1.
What is the InChIKey of N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide?
The InChIKey is DCKNBMWSWVNIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10(18)17(11-7-5-4-6-8-11)9-12-13(19)16(3)14(20)15(12)2/h4-9H,1-3H3.
What are the key properties of N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide?
N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide has a molecular weight of 289.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-N-phenylacetamide is sourced from PubChem (CID 3577239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).