methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate

C9H15N3OS2 — CID 21313914

IUPACmethyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESC/N=C(/NCCSCc1ccon1)SC
InChIInChI=1S/C9H15N3OS2/c1-10-9(14-2)11-4-6-15-7-8-3-5-13-12-8/h3,5H,4,6-7H2,1-2H3,(H,10,11)
InChIKeyRMHSNKLCEODGRR-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.85
Rot. Bonds5

About methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate

methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate (PubChem CID 21313914) has the molecular formula C9H15N3OS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
PubChem CID21313914
Molecular FormulaC9H15N3OS2
Molecular Weight245.37 g/mol
Exact Mass245.07
IUPAC Namemethyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESC/N=C(/NCCSCc1ccon1)SC
InChIInChI=1S/C9H15N3OS2/c1-10-9(14-2)11-4-6-15-7-8-3-5-13-12-8/h3,5H,4,6-7H2,1-2H3,(H,10,11)
InChIKeyRMHSNKLCEODGRR-UHFFFAOYSA-N
XLogP1.85
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
The IUPAC name of methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate (CID 21313914) is methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate is C/N=C(/NCCSCc1ccon1)SC.
What is the InChIKey of methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
The InChIKey is RMHSNKLCEODGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS2/c1-10-9(14-2)11-4-6-15-7-8-3-5-13-12-8/h3,5H,4,6-7H2,1-2H3,(H,10,11).
What are the key properties of methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate has a molecular weight of 245.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-methyl-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate is sourced from PubChem (CID 21313914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).