6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one

C11H14FN3OS — CID 71628502

IUPAC6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
SMILESNC1CC(=O)NC(SCc2cccc(F)c2)N1
InChIInChI=1S/C11H14FN3OS/c12-8-3-1-2-7(4-8)6-17-11-14-9(13)5-10(16)15-11/h1-4,9,11,14H,5-6,13H2,(H,15,16)
InChIKeyLDECMOPAGWYYNS-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.74
Rot. Bonds3

About 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one

6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one (PubChem CID 71628502) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
PubChem CID71628502
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
SMILESNC1CC(=O)NC(SCc2cccc(F)c2)N1
InChIInChI=1S/C11H14FN3OS/c12-8-3-1-2-7(4-8)6-17-11-14-9(13)5-10(16)15-11/h1-4,9,11,14H,5-6,13H2,(H,15,16)
InChIKeyLDECMOPAGWYYNS-UHFFFAOYSA-N
XLogP0.74
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The IUPAC name of 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one (CID 71628502) is 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one is NC1CC(=O)NC(SCc2cccc(F)c2)N1.
What is the InChIKey of 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The InChIKey is LDECMOPAGWYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c12-8-3-1-2-7(4-8)6-17-11-14-9(13)5-10(16)15-11/h1-4,9,11,14H,5-6,13H2,(H,15,16).
What are the key properties of 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one?
6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one has a molecular weight of 255.32 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one is sourced from PubChem (CID 71628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).