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

C13H21N7OS — CID 27195368

IUPAC(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@H](C)N(C#N)c1nc(NC)nc(SC)n1
InChIInChI=1S/C13H21N7OS/c1-6-19(7-2)10(21)9(3)20(8-14)12-16-11(15-4)17-13(18-12)22-5/h9H,6-7H2,1-5H3,(H,15,16,17,18)/t9-/m0/s1
InChIKeyKLTHDOTVLABRJE-VIFPVBQESA-N
MW323.43 g/mol
LogP1.18
Rot. Bonds7

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

(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide (PubChem CID 27195368) has the molecular formula C13H21N7OS and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
PubChem CID27195368
Molecular FormulaC13H21N7OS
Molecular Weight323.43 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@H](C)N(C#N)c1nc(NC)nc(SC)n1
InChIInChI=1S/C13H21N7OS/c1-6-19(7-2)10(21)9(3)20(8-14)12-16-11(15-4)17-13(18-12)22-5/h9H,6-7H2,1-5H3,(H,15,16,17,18)/t9-/m0/s1
InChIKeyKLTHDOTVLABRJE-VIFPVBQESA-N
XLogP1.18
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide with MolForge

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Related Compounds

2-[[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylpropanamide
CID 2909387
2-{cyano[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]amino}-N,N-diethylpropanamide
CID 4518737
2-(N-(4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl)cyanamido)-N,N-dimethylpropanamide
CID 658316
N~2~-cyano-N~2~-[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]-N~1~,N~1~-diethylalaninamide
CID 2959773
2-(N-(4,6-bis(isopropylamino)-1,3,5-triazin-2-yl)cyanamido)-N,N-dimethylpropanamide
CID 3094811
N-Isopropyl-N'-methyl-N'-acetyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CID 91734593
(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 914381
2-{Cyano[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-YL]amino}-N,N-diethylacetamide
CID 34085182
(2R)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
CID 838416
(2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
CID 838417
(2R)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 843743
(2S)-2-[cyano-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 843745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
The IUPAC name of (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide (CID 27195368) is (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
The canonical SMILES for (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide is CCN(CC)C(=O)[C@H](C)N(C#N)c1nc(NC)nc(SC)n1.
What is the InChIKey of (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
The InChIKey is KLTHDOTVLABRJE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N7OS/c1-6-19(7-2)10(21)9(3)20(8-14)12-16-11(15-4)17-13(18-12)22-5/h9H,6-7H2,1-5H3,(H,15,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide has a molecular weight of 323.43 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 27195368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).