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

C12H14N6OS — CID 112777638

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14N6OS/c1-7(9(19)15-8-5-3-2-4-6-8)20-12-17-10(13)16-11(14)18-12/h2-7H,1H3,(H,15,19)(H4,13,14,16,17,18)
InChIKeyLCRQOEPCKDTDRD-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.16
Rot. Bonds4

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

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 112777638) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID112777638
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14N6OS/c1-7(9(19)15-8-5-3-2-4-6-8)20-12-17-10(13)16-11(14)18-12/h2-7H,1H3,(H,15,19)(H4,13,14,16,17,18)
InChIKeyLCRQOEPCKDTDRD-UHFFFAOYSA-N
XLogP1.16
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 40881785
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
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8985929
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 8985889
(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985972
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide (CID 112777638) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide is CC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is LCRQOEPCKDTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-7(9(19)15-8-5-3-2-4-6-8)20-12-17-10(13)16-11(14)18-12/h2-7H,1H3,(H,15,19)(H4,13,14,16,17,18).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 290.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 112777638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).