methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate

C11H13N3OS — CID 660493

IUPACmethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C11H13N3OS/c1-3-15-10-6-4-9(5-7-10)14-11(16-2)13-8-12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyGXWOATZCUAMZDB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.51
Rot. Bonds3

About methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate

methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 660493) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
PubChem CID660493
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Namemethyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C11H13N3OS/c1-3-15-10-6-4-9(5-7-10)14-11(16-2)13-8-12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyGXWOATZCUAMZDB-UHFFFAOYSA-N
XLogP2.51
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate (CID 660493) is methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(/N=C(/NC#N)SC)cc1.
What is the InChIKey of methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is GXWOATZCUAMZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-3-15-10-6-4-9(5-7-10)14-11(16-2)13-8-12/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 235.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 660493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).