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

C11H14BrN3OS — CID 78223760

IUPAC6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one
SMILESNC1CC(=O)NC(SCc2cccc(Br)c2)N1
InChIInChI=1S/C11H14BrN3OS/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)
InChIKeyJHYIRVKSTWEYPX-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.36
Rot. Bonds3

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

6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one (PubChem CID 78223760) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one
PubChem CID78223760
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one
SMILESNC1CC(=O)NC(SCc2cccc(Br)c2)N1
InChIInChI=1S/C11H14BrN3OS/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)
InChIKeyJHYIRVKSTWEYPX-UHFFFAOYSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.36
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-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The IUPAC name of 6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one (CID 78223760) is 6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one is NC1CC(=O)NC(SCc2cccc(Br)c2)N1.
What is the InChIKey of 6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one?
The InChIKey is JHYIRVKSTWEYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/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-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one?
6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one has a molecular weight of 316.22 g/mol, XLogP of 1.36, 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-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one is sourced from PubChem (CID 78223760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).