1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione

C20H23FN4O2S — CID 76821143

IUPAC1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCSc1cccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H23FN4O2S/c1-13(2)25-19(26)23-18(22-16-5-4-6-17(11-16)28-3)24(20(25)27)12-14-7-9-15(21)10-8-14/h4-11,13,18,22H,12H2,1-3H3,(H,23,26)
InChIKeyIXEXMXABGSSPRI-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.30
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione

1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 76821143) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID76821143
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCSc1cccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H23FN4O2S/c1-13(2)25-19(26)23-18(22-16-5-4-6-17(11-16)28-3)24(20(25)27)12-14-7-9-15(21)10-8-14/h4-11,13,18,22H,12H2,1-3H3,(H,23,26)
InChIKeyIXEXMXABGSSPRI-UHFFFAOYSA-N
XLogP4.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 76821143) is 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CSc1cccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is IXEXMXABGSSPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-13(2)25-19(26)23-18(22-16-5-4-6-17(11-16)28-3)24(20(25)27)12-14-7-9-15(21)10-8-14/h4-11,13,18,22H,12H2,1-3H3,(H,23,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 402.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-(3-methylsulfanylanilino)-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).