4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide

C19H22N4OS — CID 9323724

IUPAC4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)Cn2c(C)cc(C)c(C#N)c2=S)cc1
InChIInChI=1S/C19H22N4OS/c1-13-9-14(2)23(19(25)17(13)10-20)12-22(4)11-15-5-7-16(8-6-15)18(24)21-3/h5-9H,11-12H2,1-4H3,(H,21,24)
InChIKeyXWESCGLWUWYTPS-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.16
Rot. Bonds5

About 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide

4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 9323724) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID9323724
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)Cn2c(C)cc(C)c(C#N)c2=S)cc1
InChIInChI=1S/C19H22N4OS/c1-13-9-14(2)23(19(25)17(13)10-20)12-22(4)11-15-5-7-16(8-6-15)18(24)21-3/h5-9H,11-12H2,1-4H3,(H,21,24)
InChIKeyXWESCGLWUWYTPS-UHFFFAOYSA-N
XLogP3.16
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.16
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 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide (CID 9323724) is 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)Cn2c(C)cc(C)c(C#N)c2=S)cc1.
What is the InChIKey of 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is XWESCGLWUWYTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-9-14(2)23(19(25)17(13)10-20)12-22(4)11-15-5-7-16(8-6-15)18(24)21-3/h5-9H,11-12H2,1-4H3,(H,21,24).
What are the key properties of 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide?
4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 354.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9323724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).