5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H9N3O3S — CID 7317448

IUPAC5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/Cc1ccco1
InChIInChI=1S/C10H9N3O3S/c14-8-7(9(15)13-10(17)12-8)5-11-4-6-2-1-3-16-6/h1-3,5,7H,4H2,(H2,12,13,14,15,17)/b11-5+
InChIKeyACRMPVGBZBSLEP-VZUCSPMQSA-N
MW251.27 g/mol
LogP-0.00
Rot. Bonds3

About 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7317448) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7317448
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/Cc1ccco1
InChIInChI=1S/C10H9N3O3S/c14-8-7(9(15)13-10(17)12-8)5-11-4-6-2-1-3-16-6/h1-3,5,7H,4H2,(H2,12,13,14,15,17)/b11-5+
InChIKeyACRMPVGBZBSLEP-VZUCSPMQSA-N
XLogP-0.00
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[3-(diethylamino)propyliminomethyl]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 7562273
2-(furan-2-ylmethylimino)-5,5-dimethyl-1,3-thiazolidin-4-one
CID 137292355
2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione
CID 7358715
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
5-[[(3S)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7639855
5-[[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7639853
N-(furan-2-ylmethyl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087486
tris(4-chloro-2-(furan-2-ylmethyliminomethyl)phenolate);cobalt(3+)
CID 24860049
3-[(2-chlorophenyl)methyliminomethyl]-1,3-dihydroindol-2-one
CID 6936861
4-bromo-2-(furan-2-ylmethyliminomethyl)phenol
CID 871214
6-fluoro-3-(furan-2-ylmethylamino)-1,3-dihydroindol-2-one
CID 16771645
(5Z)-3-(furan-2-ylmethyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 26493283

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7317448) is 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/Cc1ccco1.
What is the InChIKey of 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ACRMPVGBZBSLEP-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-8-7(9(15)13-10(17)12-8)5-11-4-6-2-1-3-16-6/h1-3,5,7H,4H2,(H2,12,13,14,15,17)/b11-5+.
What are the key properties of 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 251.27 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7317448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).