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

C16H13N3O2S2 — CID 53261775

IUPACN-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-17-14(20)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-15(21)19-16(22)18-12/h2-8H,1H3,(H,17,20)(H2,18,19,21,22)/b12-8+
InChIKeyQGRFVEURMJOKKY-XYOKQWHBSA-N
MW343.43 g/mol
LogP2.12
Rot. Bonds3

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

N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 53261775) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID53261775
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC NameN-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-17-14(20)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-15(21)19-16(22)18-12/h2-8H,1H3,(H,17,20)(H2,18,19,21,22)/b12-8+
InChIKeyQGRFVEURMJOKKY-XYOKQWHBSA-N
XLogP2.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
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
N-[(2-oxo-2-phenylethyl)carbamothioyl]thiophene-2-carboxamide
CID 1719049
5-(4-ethylphenyl)-N-methyl-N-((S)-1-((R)-3-(methylamino)pyrrolidine-1-carbonyl)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 44416862
5-(4-ethylphenyl)-N-((S)-1-((R)-3-(isopropylamino)pyrrolidine-1-carbonyl)pyrrolidin-3-yl)-N-methylthiophene-2-carboxamide
CID 44416969
4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259668
(5E)-5-[[5-(4-acetylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261655

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 53261775) is N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is CNC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is QGRFVEURMJOKKY-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-17-14(20)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-15(21)19-16(22)18-12/h2-8H,1H3,(H,17,20)(H2,18,19,21,22)/b12-8+.
What are the key properties of N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 343.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 53261775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).