methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate

C10H10N2O2S — CID 88759442

IUPACmethyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(C#N)=C(C)C(=S)C1
InChIInChI=1S/C10H10N2O2S/c1-5-7(4-11)9(12)6(3-8(5)15)10(13)14-2/h3,12H2,1-2H3
InChIKeyYUTVYMWGMNZRNW-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.99
Rot. Bonds1

About methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate

methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate (PubChem CID 88759442) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
PubChem CID88759442
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Namemethyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(C#N)=C(C)C(=S)C1
InChIInChI=1S/C10H10N2O2S/c1-5-7(4-11)9(12)6(3-8(5)15)10(13)14-2/h3,12H2,1-2H3
InChIKeyYUTVYMWGMNZRNW-UHFFFAOYSA-N
XLogP0.99
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate (CID 88759442) is methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(N)C(C#N)=C(C)C(=S)C1.
What is the InChIKey of methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The InChIKey is YUTVYMWGMNZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-5-7(4-11)9(12)6(3-8(5)15)10(13)14-2/h3,12H2,1-2H3.
What are the key properties of methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate has a molecular weight of 222.27 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-4-methyl-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88759442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).