6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C20H23N5OS — CID 41016265

IUPAC6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](SCCCOc1ccccc1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H23N5OS/c1-15(27-14-8-13-26-17-11-6-3-7-12-17)18-23-19(21)25-20(24-18)22-16-9-4-2-5-10-16/h2-7,9-12,15H,8,13-14H2,1H3,(H3,21,22,23,24,25)/t15-/m0/s1
InChIKeyZZEIYNAXUOZPHT-HNNXBMFYSA-N
MW381.50 g/mol
LogP4.46
Rot. Bonds9

About 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 41016265) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID41016265
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC Name6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](SCCCOc1ccccc1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H23N5OS/c1-15(27-14-8-13-26-17-11-6-3-7-12-17)18-23-19(21)25-20(24-18)22-16-9-4-2-5-10-16/h2-7,9-12,15H,8,13-14H2,1H3,(H3,21,22,23,24,25)/t15-/m0/s1
InChIKeyZZEIYNAXUOZPHT-HNNXBMFYSA-N
XLogP4.46
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18229181
6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98677477
6-[(1R)-1-[(3-methylphenyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 25408804
6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 71934402
6-[(1R)-1-(2-fluorophenyl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51927587
6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 17391813
2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 41259748
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
CID 42926588
6-[1-(azepan-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 42925988
2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 25337628

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 41016265) is 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is C[C@H](SCCCOc1ccccc1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ZZEIYNAXUOZPHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-15(27-14-8-13-26-17-11-6-3-7-12-17)18-23-19(21)25-20(24-18)22-16-9-4-2-5-10-16/h2-7,9-12,15H,8,13-14H2,1H3,(H3,21,22,23,24,25)/t15-/m0/s1.
What are the key properties of 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 381.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41016265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).