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

C8H13N3OS2 — CID 20509961

IUPACmethyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1ccon1
InChIInChI=1S/C8H13N3OS2/c1-13-8(9)10-3-5-14-6-7-2-4-12-11-7/h2,4H,3,5-6H2,1H3,(H2,9,10)
InChIKeyNRHAXWOJFMODNA-UHFFFAOYSA-N
MW231.35 g/mol
LogP1.59
Rot. Bonds5

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

methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate (PubChem CID 20509961) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
PubChem CID20509961
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Namemethyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1ccon1
InChIInChI=1S/C8H13N3OS2/c1-13-8(9)10-3-5-14-6-7-2-4-12-11-7/h2,4H,3,5-6H2,1H3,(H2,9,10)
InChIKeyNRHAXWOJFMODNA-UHFFFAOYSA-N
XLogP1.59
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 51.59
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'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
The IUPAC name of methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate (CID 20509961) is methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate is CS/C(N)=N\CCSCc1ccon1.
What is the InChIKey of methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
The InChIKey is NRHAXWOJFMODNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-13-8(9)10-3-5-14-6-7-2-4-12-11-7/h2,4H,3,5-6H2,1H3,(H2,9,10).
What are the key properties of methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate?
methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate has a molecular weight of 231.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate is sourced from PubChem (CID 20509961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).