1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea

C8H13N3O3S — CID 88762778

IUPAC1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea
SMILESCNC(=O)NSCCOCc1ccon1
InChIInChI=1S/C8H13N3O3S/c1-9-8(12)11-15-5-4-13-6-7-2-3-14-10-7/h2-3H,4-6H2,1H3,(H2,9,11,12)
InChIKeyHJQJSOFGTFDLRF-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.77
Rot. Bonds6

About 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea

1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea (PubChem CID 88762778) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea
PubChem CID88762778
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea
SMILESCNC(=O)NSCCOCc1ccon1
InChIInChI=1S/C8H13N3O3S/c1-9-8(12)11-15-5-4-13-6-7-2-3-14-10-7/h2-3H,4-6H2,1H3,(H2,9,11,12)
InChIKeyHJQJSOFGTFDLRF-UHFFFAOYSA-N
XLogP0.77
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea (CID 88762778) is 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea is CNC(=O)NSCCOCc1ccon1.
What is the InChIKey of 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea?
The InChIKey is HJQJSOFGTFDLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-9-8(12)11-15-5-4-13-6-7-2-3-14-10-7/h2-3H,4-6H2,1H3,(H2,9,11,12).
What are the key properties of 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea?
1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea has a molecular weight of 231.28 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1,2-oxazol-3-ylmethoxy)ethylsulfanyl]urea is sourced from PubChem (CID 88762778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).