1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea

C9H15N3O2S2 — CID 56981896

IUPAC1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea
SMILESCc1cc(CSCCNC(=O)N(C)S)no1
InChIInChI=1S/C9H15N3O2S2/c1-7-5-8(11-14-7)6-16-4-3-10-9(13)12(2)15/h5,15H,3-4,6H2,1-2H3,(H,10,13)
InChIKeyIIGLZRPRFBXHTO-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.70
Rot. Bonds5

About 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea

1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea (PubChem CID 56981896) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea
PubChem CID56981896
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea
SMILESCc1cc(CSCCNC(=O)N(C)S)no1
InChIInChI=1S/C9H15N3O2S2/c1-7-5-8(11-14-7)6-16-4-3-10-9(13)12(2)15/h5,15H,3-4,6H2,1-2H3,(H,10,13)
InChIKeyIIGLZRPRFBXHTO-UHFFFAOYSA-N
XLogP1.70
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea?
The IUPAC name of 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea (CID 56981896) is 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea.
What is the SMILES notation for 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea?
The canonical SMILES for 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea is Cc1cc(CSCCNC(=O)N(C)S)no1.
What is the InChIKey of 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea?
The InChIKey is IIGLZRPRFBXHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-7-5-8(11-14-7)6-16-4-3-10-9(13)12(2)15/h5,15H,3-4,6H2,1-2H3,(H,10,13).
What are the key properties of 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea?
1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea has a molecular weight of 261.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea is sourced from PubChem (CID 56981896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).