6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine

C19H21N5O2S — CID 14574961

IUPAC6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCSc1nc(N)nc(NC(C)COc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C19H21N5O2S/c1-13(21-18-22-17(20)23-19(24-18)27-2)12-25-15-9-6-10-16(11-15)26-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyWPVRIDNPOXEDNQ-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.85
Rot. Bonds8

About 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine

6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 14574961) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID14574961
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCSc1nc(N)nc(NC(C)COc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C19H21N5O2S/c1-13(21-18-22-17(20)23-19(24-18)27-2)12-25-15-9-6-10-16(11-15)26-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyWPVRIDNPOXEDNQ-UHFFFAOYSA-N
XLogP3.85
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine (CID 14574961) is 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine is CSc1nc(N)nc(NC(C)COc2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is WPVRIDNPOXEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13(21-18-22-17(20)23-19(24-18)27-2)12-25-15-9-6-10-16(11-15)26-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine?
6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 383.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-N-[1-(3-phenoxyphenoxy)propan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14574961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).