3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite

C11H15BrFN3OS — CID 138502564

IUPAC3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
SMILESNC(N)=NCc1ccc(OCCCSF)c(Br)c1
InChIInChI=1S/C11H15BrFN3OS/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-4-1-5-18-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)
InChIKeyCJKNOOVYTIWJNJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.61
Rot. Bonds7

About 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite

3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite (PubChem CID 138502564) has the molecular formula C11H15BrFN3OS and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite.

Molecular Properties

Compound Name3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
PubChem CID138502564
Molecular FormulaC11H15BrFN3OS
Molecular Weight336.23 g/mol
Exact Mass335.01
IUPAC Name3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
SMILESNC(N)=NCc1ccc(OCCCSF)c(Br)c1
InChIInChI=1S/C11H15BrFN3OS/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-4-1-5-18-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)
InChIKeyCJKNOOVYTIWJNJ-UHFFFAOYSA-N
XLogP2.61
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
CID 59470535
2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
CID 146615447
2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite
CID 138502735
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
CID 175167019
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
2-[3-bromo-4-(3-ethylsulfanylpropoxy)phenyl]ethanamine
CID 113474019
N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
CID 157202241
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite?
The IUPAC name of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite (CID 138502564) is 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite.
What is the SMILES notation for 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite?
The canonical SMILES for 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite is NC(N)=NCc1ccc(OCCCSF)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite?
The InChIKey is CJKNOOVYTIWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3OS/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-4-1-5-18-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16).
What are the key properties of 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite?
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite has a molecular weight of 336.23 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite is sourced from PubChem (CID 138502564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).