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

C12H19N7OS — CID 3575918

IUPAC2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCSc1nc(N(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1
InChIInChI=1S/C12H19N7OS/c1-8(9(20)17(2)3)19(7-13)11-14-10(18(4)5)15-12(16-11)21-6/h8H,1-6H3
InChIKeyFUOWUJACNMYASX-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.42
Rot. Bonds5

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

2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 3575918) has the molecular formula C12H19N7OS and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID3575918
Molecular FormulaC12H19N7OS
Molecular Weight309.40 g/mol
Exact Mass309.14
IUPAC Name2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCSc1nc(N(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1
InChIInChI=1S/C12H19N7OS/c1-8(9(20)17(2)3)19(7-13)11-14-10(18(4)5)15-12(16-11)21-6/h8H,1-6H3
InChIKeyFUOWUJACNMYASX-UHFFFAOYSA-N
XLogP0.42
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.42
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-dimethylpropanamide?
The IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (CID 3575918) is 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide is CSc1nc(N(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1.
What is the InChIKey of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is FUOWUJACNMYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7OS/c1-8(9(20)17(2)3)19(7-13)11-14-10(18(4)5)15-12(16-11)21-6/h8H,1-6H3.
What are the key properties of 2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 309.40 g/mol, XLogP of 0.42, 5 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-dimethylpropanamide is sourced from PubChem (CID 3575918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).