3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione

C16H19F2N3O2S — CID 176624917

IUPAC3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)n(C(C)(C)C)c(=O)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2N3O2S/c1-5-24-14-19-13(22)21(16(2,3)4)15(23)20(14)9-10-6-7-11(17)12(18)8-10/h6-8H,5,9H2,1-4H3
InChIKeyMPPJCYGZQSKKRO-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.60
Rot. Bonds4

About 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione

3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione (PubChem CID 176624917) has the molecular formula C16H19F2N3O2S and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione
PubChem CID176624917
Molecular FormulaC16H19F2N3O2S
Molecular Weight355.41 g/mol
Exact Mass355.12
IUPAC Name3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)n(C(C)(C)C)c(=O)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2N3O2S/c1-5-24-14-19-13(22)21(16(2,3)4)15(23)20(14)9-10-6-7-11(17)12(18)8-10/h6-8H,5,9H2,1-4H3
InChIKeyMPPJCYGZQSKKRO-UHFFFAOYSA-N
XLogP2.60
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 164674745
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CID 59550686
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CID 67994499
CID 67994499
CID 69377015
CID 69377015
CID 77393814
CID 77393814
CID 87365139
CID 87365139
CID 117998874
CID 117998874
CID 141325576
CID 141325576
CID 144039306
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CID 163359633
CID 163359633

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione (CID 176624917) is 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione is CCSc1nc(=O)n(C(C)(C)C)c(=O)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
The InChIKey is MPPJCYGZQSKKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2S/c1-5-24-14-19-13(22)21(16(2,3)4)15(23)20(14)9-10-6-7-11(17)12(18)8-10/h6-8H,5,9H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione?
3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione has a molecular weight of 355.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3,4-difluorophenyl)methyl]-6-ethylsulfanyl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 176624917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).