ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane

C8H11N3O4S2 — CID 174453845

IUPACethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane
SMILESCCOC(=O)N=C=S.O=c1cc[nH]c(=O)[nH]1.S
InChIInChI=1S/C4H4N2O2.C4H5NO2S.H2S/c7-3-1-2-5-4(8)6-3;1-2-7-4(6)5-3-8;/h1-2H,(H2,5,6,7,8);2H2,1H3;1H2
InChIKeyGITKIXFYAQXXOF-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.42
Rot. Bonds1

About ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane

ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane (PubChem CID 174453845) has the molecular formula C8H11N3O4S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane.

Molecular Properties

Compound Nameethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane
PubChem CID174453845
Molecular FormulaC8H11N3O4S2
Molecular Weight277.33 g/mol
Exact Mass277.02
IUPAC Nameethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane
SMILESCCOC(=O)N=C=S.O=c1cc[nH]c(=O)[nH]1.S
InChIInChI=1S/C4H4N2O2.C4H5NO2S.H2S/c7-3-1-2-5-4(8)6-3;1-2-7-4(6)5-3-8;/h1-2H,(H2,5,6,7,8);2H2,1H3;1H2
InChIKeyGITKIXFYAQXXOF-UHFFFAOYSA-N
XLogP0.42
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane?
The IUPAC name of ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane (CID 174453845) is ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane.
What is the SMILES notation for ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane?
The canonical SMILES for ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane is CCOC(=O)N=C=S.O=c1cc[nH]c(=O)[nH]1.S.
What is the InChIKey of ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane?
The InChIKey is GITKIXFYAQXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.C4H5NO2S.H2S/c7-3-1-2-5-4(8)6-3;1-2-7-4(6)5-3-8;/h1-2H,(H2,5,6,7,8);2H2,1H3;1H2.
What are the key properties of ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane?
ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane has a molecular weight of 277.33 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane is sourced from PubChem (CID 174453845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).