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

C13H21N7OS — CID 27195365

IUPAC(2R)-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-/m1/s1
InChIKeyKLTHDOTVLABRJE-SECBINFHSA-N
MW323.43 g/mol
LogP1.18
Rot. Bonds7

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

(2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide (PubChem CID 27195365) has the molecular formula C13H21N7OS and a molecular weight of 323.43 g/mol. Its IUPAC name is (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
PubChem CID27195365
Molecular FormulaC13H21N7OS
Molecular Weight323.43 g/mol
Exact Mass323.15
IUPAC Name(2R)-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-/m1/s1
InChIKeyKLTHDOTVLABRJE-SECBINFHSA-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 (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
CID 27195368
methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
CID 742236
methyl (2S)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate
CID 912172
2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 658316
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one
CID 118985467
4-[amino(methyl)amino]-N-butan-2-yl-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 12650183
3-[[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol
CID 80890395
N,N-diethyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)propanamide
CID 12664040
2-cyano-N-[1-(diethylamino)-1-oxopropan-2-yl]propanamide
CID 112696041
2-N,4-N,4-N-triethyl-6-N-methyl-2-N-(2-methylbutyl)-1,3,5-triazine-2,4,6-triamine
CID 80836449
2-N,2-N,4-N-trimethyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine
CID 80887563
N,N-diethyl-2-[[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]propanamide
CID 103329780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
The IUPAC name of (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide (CID 27195365) is (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
The canonical SMILES for (2R)-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 (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
The InChIKey is KLTHDOTVLABRJE-SECBINFHSA-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-/m1/s1.
What are the key properties of (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?
(2R)-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 (2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 27195365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).