1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea

C12H23N3O4S — CID 89308090

IUPAC1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea
SMILESCOC(C)CN(C(=O)NCCCS)C(=O)NCC1CO1
InChIInChI=1S/C12H23N3O4S/c1-9(18-2)7-15(11(16)13-4-3-5-20)12(17)14-6-10-8-19-10/h9-10,20H,3-8H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyYCQUDTPBYVBHNN-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.46
Rot. Bonds8

About 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea

1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea (PubChem CID 89308090) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea.

Molecular Properties

Compound Name1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea
PubChem CID89308090
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea
SMILESCOC(C)CN(C(=O)NCCCS)C(=O)NCC1CO1
InChIInChI=1S/C12H23N3O4S/c1-9(18-2)7-15(11(16)13-4-3-5-20)12(17)14-6-10-8-19-10/h9-10,20H,3-8H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyYCQUDTPBYVBHNN-UHFFFAOYSA-N
XLogP0.46
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)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-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea?
The IUPAC name of 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea (CID 89308090) is 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea.
What is the SMILES notation for 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea?
The canonical SMILES for 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea is COC(C)CN(C(=O)NCCCS)C(=O)NCC1CO1.
What is the InChIKey of 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea?
The InChIKey is YCQUDTPBYVBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-9(18-2)7-15(11(16)13-4-3-5-20)12(17)14-6-10-8-19-10/h9-10,20H,3-8H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea?
1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea has a molecular weight of 305.40 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropyl)-1-(oxiran-2-ylmethylcarbamoyl)-3-(3-sulfanylpropyl)urea is sourced from PubChem (CID 89308090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).