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

C12H19N7OS — CID 843745

IUPAC(2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCSc1nc(N(C)C)nc(N(C#N)[C@@H](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/t8-/m0/s1
InChIKeyFUOWUJACNMYASX-QMMMGPOBSA-N
MW309.40 g/mol
LogP0.42
Rot. Bonds5

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

(2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 843745) has the molecular formula C12H19N7OS and a molecular weight of 309.40 g/mol. Its IUPAC name is (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID843745
Molecular FormulaC12H19N7OS
Molecular Weight309.40 g/mol
Exact Mass309.14
IUPAC Name(2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCSc1nc(N(C)C)nc(N(C#N)[C@@H](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/t8-/m0/s1
InChIKeyFUOWUJACNMYASX-QMMMGPOBSA-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 (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (CID 843745) is (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-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@@H](C)C(=O)N(C)C)n1.
What is the InChIKey of (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is FUOWUJACNMYASX-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
(2S)-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 (2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 843745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).