1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea

C8H14N2O2S — CID 174440381

IUPAC1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea
SMILESCC=NC(=O)NC(C)SCC1CO1
InChIInChI=1S/C8H14N2O2S/c1-3-9-8(11)10-6(2)13-5-7-4-12-7/h3,6-7H,4-5H2,1-2H3,(H,10,11)
InChIKeyHSDUSTOBUSNWHD-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.26
Rot. Bonds4

About 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea

1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea (PubChem CID 174440381) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea
PubChem CID174440381
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea
SMILESCC=NC(=O)NC(C)SCC1CO1
InChIInChI=1S/C8H14N2O2S/c1-3-9-8(11)10-6(2)13-5-7-4-12-7/h3,6-7H,4-5H2,1-2H3,(H,10,11)
InChIKeyHSDUSTOBUSNWHD-UHFFFAOYSA-N
XLogP1.26
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea?
The IUPAC name of 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea (CID 174440381) is 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea is CC=NC(=O)NC(C)SCC1CO1.
What is the InChIKey of 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea?
The InChIKey is HSDUSTOBUSNWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-9-8(11)10-6(2)13-5-7-4-12-7/h3,6-7H,4-5H2,1-2H3,(H,10,11).
What are the key properties of 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea?
1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea has a molecular weight of 202.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea is sourced from PubChem (CID 174440381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).