1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea

C10H17N3O2S2 — CID 88760730

IUPAC1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea
SMILESCNC(=O)NSCCSCCc1cnoc1C
InChIInChI=1S/C10H17N3O2S2/c1-8-9(7-12-15-8)3-4-16-5-6-17-13-10(14)11-2/h7H,3-6H2,1-2H3,(H2,11,13,14)
InChIKeyRGOURKHDHXOCKO-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.84
Rot. Bonds7

About 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea

1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea (PubChem CID 88760730) has the molecular formula C10H17N3O2S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea
PubChem CID88760730
Molecular FormulaC10H17N3O2S2
Molecular Weight275.40 g/mol
Exact Mass275.08
IUPAC Name1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea
SMILESCNC(=O)NSCCSCCc1cnoc1C
InChIInChI=1S/C10H17N3O2S2/c1-8-9(7-12-15-8)3-4-16-5-6-17-13-10(14)11-2/h7H,3-6H2,1-2H3,(H2,11,13,14)
InChIKeyRGOURKHDHXOCKO-UHFFFAOYSA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.84
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-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea (CID 88760730) is 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea is CNC(=O)NSCCSCCc1cnoc1C.
What is the InChIKey of 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea?
The InChIKey is RGOURKHDHXOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S2/c1-8-9(7-12-15-8)3-4-16-5-6-17-13-10(14)11-2/h7H,3-6H2,1-2H3,(H2,11,13,14).
What are the key properties of 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea?
1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea has a molecular weight of 275.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea is sourced from PubChem (CID 88760730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).