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

C21H25N5OS — CID 18229181

IUPAC6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(C)c(OCCSC(C)c2nc(N)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C21H25N5OS/c1-14-9-10-15(2)18(13-14)27-11-12-28-16(3)19-24-20(22)26-21(25-19)23-17-7-5-4-6-8-17/h4-10,13,16H,11-12H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyUBAWTFPDVIDSMY-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.69
Rot. Bonds8

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

6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 18229181) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID18229181
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(C)c(OCCSC(C)c2nc(N)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C21H25N5OS/c1-14-9-10-15(2)18(13-14)27-11-12-28-16(3)19-24-20(22)26-21(25-19)23-17-7-5-4-6-8-17/h4-10,13,16H,11-12H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyUBAWTFPDVIDSMY-UHFFFAOYSA-N
XLogP4.69
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.69
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-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41016265
6-[(1R)-1-[(3-methylphenyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 25408804
6-(2,5-dimethylphenoxy)-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 141033854
6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 71934402
6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98677477
6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 41259748
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 42926593
N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
CID 42926588
2-N-(2,5-dimethylphenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80763432
6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41493023
2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
CID 66220083

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 18229181) is 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Cc1ccc(C)c(OCCSC(C)c2nc(N)nc(Nc3ccccc3)n2)c1.
What is the InChIKey of 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is UBAWTFPDVIDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-14-9-10-15(2)18(13-14)27-11-12-28-16(3)19-24-20(22)26-21(25-19)23-17-7-5-4-6-8-17/h4-10,13,16H,11-12H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 395.53 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 18229181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).