1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide

C11H9N3O2S — CID 11010276

IUPAC1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide
SMILESCOc1cc(C#N)c(NC(=S)C#N)cc1OC
InChIInChI=1S/C11H9N3O2S/c1-15-9-3-7(5-12)8(4-10(9)16-2)14-11(17)6-13/h3-4H,1-2H3,(H,14,17)
InChIKeyDURCPCWOMROJJN-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.84
Rot. Bonds3

About 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide

1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide (PubChem CID 11010276) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide.

Molecular Properties

Compound Name1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide
PubChem CID11010276
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide
SMILESCOc1cc(C#N)c(NC(=S)C#N)cc1OC
InChIInChI=1S/C11H9N3O2S/c1-15-9-3-7(5-12)8(4-10(9)16-2)14-11(17)6-13/h3-4H,1-2H3,(H,14,17)
InChIKeyDURCPCWOMROJJN-UHFFFAOYSA-N
XLogP1.84
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide?
The IUPAC name of 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide (CID 11010276) is 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide.
What is the SMILES notation for 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide?
The canonical SMILES for 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide is COc1cc(C#N)c(NC(=S)C#N)cc1OC.
What is the InChIKey of 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide?
The InChIKey is DURCPCWOMROJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-15-9-3-7(5-12)8(4-10(9)16-2)14-11(17)6-13/h3-4H,1-2H3,(H,14,17).
What are the key properties of 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide?
1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide has a molecular weight of 247.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2-cyano-4,5-dimethoxyphenyl)methanethioamide is sourced from PubChem (CID 11010276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).