2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide

C13H21N7OS — CID 34085182

IUPAC2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C13H21N7OS/c1-6-19(7-2)10(21)8-20(9-14)12-15-11(18(3)4)16-13(17-12)22-5/h6-8H2,1-5H3
InChIKeyCBMRAVKEQREYCC-UHFFFAOYSA-N
MW323.43 g/mol
LogP0.82
Rot. Bonds7

About 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide

2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide (PubChem CID 34085182) has the molecular formula C13H21N7OS and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide
PubChem CID34085182
Molecular FormulaC13H21N7OS
Molecular Weight323.43 g/mol
Exact Mass323.15
IUPAC Name2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1
InChIInChI=1S/C13H21N7OS/c1-6-19(7-2)10(21)8-20(9-14)12-15-11(18(3)4)16-13(17-12)22-5/h6-8H2,1-5H3
InChIKeyCBMRAVKEQREYCC-UHFFFAOYSA-N
XLogP0.82
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide?
The IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide (CID 34085182) is 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1.
What is the InChIKey of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide?
The InChIKey is CBMRAVKEQREYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7OS/c1-6-19(7-2)10(21)8-20(9-14)12-15-11(18(3)4)16-13(17-12)22-5/h6-8H2,1-5H3.
What are the key properties of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide?
2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide has a molecular weight of 323.43 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylacetamide is sourced from PubChem (CID 34085182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).