1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea

C15H20N6O2S — CID 3589759

IUPAC1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea
SMILESCSc1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C15H20N6O2S/c1-21(2)12-18-14(20-15(19-12)24-3)23-10-9-16-13(22)17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,16,17,22)
InChIKeySDXSDPAWVJAAKE-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.86
Rot. Bonds7

About 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea

1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea (PubChem CID 3589759) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea
PubChem CID3589759
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea
SMILESCSc1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C15H20N6O2S/c1-21(2)12-18-14(20-15(19-12)24-3)23-10-9-16-13(22)17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,16,17,22)
InChIKeySDXSDPAWVJAAKE-UHFFFAOYSA-N
XLogP1.86
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea (CID 3589759) is 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea is CSc1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1.
What is the InChIKey of 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea?
The InChIKey is SDXSDPAWVJAAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-21(2)12-18-14(20-15(19-12)24-3)23-10-9-16-13(22)17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,16,17,22).
What are the key properties of 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea?
1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea has a molecular weight of 348.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea is sourced from PubChem (CID 3589759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).