1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione

C19H16N2O2S — CID 44565594

IUPAC1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione
SMILESO=C(C(=CN1CCNC1=S)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N2O2S/c22-17(14-7-3-1-4-8-14)16(13-21-12-11-20-19(21)24)18(23)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,24)
InChIKeyDDVHPZLSVRFOPP-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.83
Rot. Bonds5

About 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione

1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione (PubChem CID 44565594) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione.

Molecular Properties

Compound Name1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione
PubChem CID44565594
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione
SMILESO=C(C(=CN1CCNC1=S)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N2O2S/c22-17(14-7-3-1-4-8-14)16(13-21-12-11-20-19(21)24)18(23)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,24)
InChIKeyDDVHPZLSVRFOPP-UHFFFAOYSA-N
XLogP2.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethanone, 2-(2-imidazolidinylidene)-1-phenyl-
CID 821546
(E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
CID 44565560
(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione
CID 44565564
2-((4-Oxo-2-thioxo-1-imidazolidinyl)methylene)-1,3-diphenyl-1,3-propanedione
CID 3004781
N-Allyl-N'-(3-oxo-2,3-diphenyl-1-propenyl)thiourea
CID 3004876
3-(3-Fluorophenyl)-1-(4-fluorophenyl)-2-imidazolidin-2-ylidenepropan-1-one
CID 10979941
1,3-Bis(4-fluorophenyl)-2-imidazolidin-2-ylidenepropan-1-one
CID 101141393
2-[(4-oxo-2-thioxo-1H-pyrimidin-3-yl)methylene]-1,3-diphenyl-propane-1,3-dione
CID 3004852
2-Imidazolidin-2-ylidene-1-phenylpent-4-en-1-one
CID 10421313
(2E)-1-phenyl-2-(1-prop-2-enylimidazolidin-2-ylidene)ethanone
CID 10466329
Phenyl-(7-phenyl-1,2,3,7-tetrahydroimidazo[1,2-a]pyridin-8-yl)methanone
CID 10780696
2-(Imidazolidin-2-ylidene)-1,3-diphenylpropan-1-one
CID 14265710

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione?
The IUPAC name of 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione (CID 44565594) is 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione.
What is the SMILES notation for 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione?
The canonical SMILES for 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione is O=C(C(=CN1CCNC1=S)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione?
The InChIKey is DDVHPZLSVRFOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c22-17(14-7-3-1-4-8-14)16(13-21-12-11-20-19(21)24)18(23)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,24).
What are the key properties of 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione?
1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione has a molecular weight of 336.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione is sourced from PubChem (CID 44565594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).