(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide

C14H18N6OS — CID 8985929

IUPAC(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1
InChIInChI=1S/C14H18N6OS/c1-7-5-4-6-8(2)10(7)17-11(21)9(3)22-14-19-12(15)18-13(16)20-14/h4-6,9H,1-3H3,(H,17,21)(H4,15,16,18,19,20)/t9-/m0/s1
InChIKeyJGTWPTSSZDFEKO-VIFPVBQESA-N
MW318.41 g/mol
LogP1.77
Rot. Bonds4

About (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 8985929) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID8985929
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1
InChIInChI=1S/C14H18N6OS/c1-7-5-4-6-8(2)10(7)17-11(21)9(3)22-14-19-12(15)18-13(16)20-14/h4-6,9H,1-3H3,(H,17,21)(H4,15,16,18,19,20)/t9-/m0/s1
InChIKeyJGTWPTSSZDFEKO-VIFPVBQESA-N
XLogP1.77
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 865761
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 3221524
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 17400774
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 41037714
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2R)-2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 41013541
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8985952
N-(2,6-dimethylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 51234191
(2S)-N-(2,6-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 8985929) is (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(N)nc(N)n1.
What is the InChIKey of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is JGTWPTSSZDFEKO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N6OS/c1-7-5-4-6-8(2)10(7)17-11(21)9(3)22-14-19-12(15)18-13(16)20-14/h4-6,9H,1-3H3,(H,17,21)(H4,15,16,18,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 318.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 8985929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).