ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate

C10H13N3O5S — CID 901793

IUPACethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(CCS)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5S/c1-2-18-10(17)12-8(15)6-5-13(3-4-19)9(16)11-7(6)14/h5,19H,2-4H2,1H3,(H,11,14,16)(H,12,15,17)
InChIKeyLHZRGTAOXDFVLE-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.65
Rot. Bonds4

About ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate

ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate (PubChem CID 901793) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate
PubChem CID901793
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Nameethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(CCS)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5S/c1-2-18-10(17)12-8(15)6-5-13(3-4-19)9(16)11-7(6)14/h5,19H,2-4H2,1H3,(H,11,14,16)(H,12,15,17)
InChIKeyLHZRGTAOXDFVLE-UHFFFAOYSA-N
XLogP-0.65
TPSA110.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate (CID 901793) is ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(CCS)c(=O)[nH]c1=O.
What is the InChIKey of ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate?
The InChIKey is LHZRGTAOXDFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-2-18-10(17)12-8(15)6-5-13(3-4-19)9(16)11-7(6)14/h5,19H,2-4H2,1H3,(H,11,14,16)(H,12,15,17).
What are the key properties of ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate?
ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate has a molecular weight of 287.30 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,4-dioxo-1-(2-sulfanylethyl)pyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 901793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).