N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

C17H15N3O2S2 — CID 53261776

IUPACN,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-20(2)16(22)11-5-3-10(4-6-11)14-8-7-12(24-14)9-13-15(21)19-17(23)18-13/h3-9H,1-2H3,(H2,18,19,21,23)/b13-9+
InChIKeyCPCSMJVQCYFBJO-UKTHLTGXSA-N
MW357.46 g/mol
LogP2.46
Rot. Bonds3

About N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 53261776) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID53261776
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC NameN,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-20(2)16(22)11-5-3-10(4-6-11)14-8-7-12(24-14)9-13-15(21)19-17(23)18-13/h3-9H,1-2H3,(H2,18,19,21,23)/b13-9+
InChIKeyCPCSMJVQCYFBJO-UKTHLTGXSA-N
XLogP2.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(Pyrrolidine-1-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2179888
7-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 53259663
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259669
(5E)-5-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]methylidene]imidazolidine-2,4-dione
CID 53261837
2-Methyl-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53261968
2-ethyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53261969
2-acetyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262031
2-(2-Hydroxyethyl)-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53262156
ethyl 3-oxo-6-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-1H-isoindole-2-carboxylate
CID 72793167
3-(3-Methylbenzyl)-5-[(5-methyl-2-thienyl)methylene]-2,4-imidazolidinedione
CID 1815730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2528678
5-Methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 16329267

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 53261776) is N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is CN(C)C(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is CPCSMJVQCYFBJO-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-20(2)16(22)11-5-3-10(4-6-11)14-8-7-12(24-14)9-13-15(21)19-17(23)18-13/h3-9H,1-2H3,(H2,18,19,21,23)/b13-9+.
What are the key properties of N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 357.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 53261776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).