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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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
CID 73340986
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
CID 74634748
3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
6-amino-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1,3-diazinan-4-one
CID 73264338
1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64884172
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 78208831
1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione
CID 140694659
3-[(3-bromophenyl)methoxy]cyclobutan-1-one
CID 82826300
1-bromo-3-(tert-butylsulfanylmethyl)benzene
CID 60645629
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 126190297
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
CID 82824071
3-[(3-bromophenyl)methoxy]cyclohexan-1-one
CID 82826289

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).