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

C14H18N6OS — CID 87033416

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide
SMILESCC(SCc1nc(N)nc(N)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C14H18N6OS/c1-9(12(21)20(2)10-6-4-3-5-7-10)22-8-11-17-13(15)19-14(16)18-11/h3-7,9H,8H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyJHNKSGDDJSNGHH-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.32
Rot. Bonds5

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

2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 87033416) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID87033416
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide
SMILESCC(SCc1nc(N)nc(N)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C14H18N6OS/c1-9(12(21)20(2)10-6-4-3-5-7-10)22-8-11-17-13(15)19-14(16)18-11/h3-7,9H,8H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyJHNKSGDDJSNGHH-UHFFFAOYSA-N
XLogP1.32
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-butylsulfanyl-N-methyl-N-phenylpropanamide
CID 78762085
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 43028754
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
CID 56807991
N-methyl-N-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 3450207
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 4814927
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2637961
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8970181
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 41022283
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
CID 26634453
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 32515326
2-hydroxy-2-[1-hydroxy-2-(N-methylanilino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylacetamide
CID 68882246
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
CID 55436713

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide (CID 87033416) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide is CC(SCc1nc(N)nc(N)n1)C(=O)N(C)c1ccccc1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is JHNKSGDDJSNGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-9(12(21)20(2)10-6-4-3-5-7-10)22-8-11-17-13(15)19-14(16)18-11/h3-7,9H,8H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 318.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 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)methylsulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 87033416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).