4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol

C15H19N5O4S — CID 58040206

IUPAC4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol
SMILESCCOc1nc(Nc2ccc(O)cc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H19N5O4S/c1-2-24-15-19-13(16-10-3-5-12(21)6-4-10)18-14(20-15)17-11-7-8-25(22,23)9-11/h3-6,11,21H,2,7-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyLZFYOUBXDKTJND-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.32
Rot. Bonds6

About 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol

4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 58040206) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol
PubChem CID58040206
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol
SMILESCCOc1nc(Nc2ccc(O)cc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H19N5O4S/c1-2-24-15-19-13(16-10-3-5-12(21)6-4-10)18-14(20-15)17-11-7-8-25(22,23)9-11/h3-6,11,21H,2,7-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyLZFYOUBXDKTJND-UHFFFAOYSA-N
XLogP1.32
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol (CID 58040206) is 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol is CCOc1nc(Nc2ccc(O)cc2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is LZFYOUBXDKTJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-2-24-15-19-13(16-10-3-5-12(21)6-4-10)18-14(20-15)17-11-7-8-25(22,23)9-11/h3-6,11,21H,2,7-9H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol?
4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 365.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-ethoxy-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 58040206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).