2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite

C14H16FN3OS — CID 138502735

IUPAC2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite
SMILESNC(N)=NCc1ccc2cc(OCCSF)ccc2c1
InChIInChI=1S/C14H16FN3OS/c15-20-6-5-19-13-4-3-11-7-10(9-18-14(16)17)1-2-12(11)8-13/h1-4,7-8H,5-6,9H2,(H4,16,17,18)
InChIKeyVVAAMXGTGQNWSE-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.61
Rot. Bonds6

About 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite

2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite (PubChem CID 138502735) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite.

Molecular Properties

Compound Name2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite
PubChem CID138502735
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite
SMILESNC(N)=NCc1ccc2cc(OCCSF)ccc2c1
InChIInChI=1S/C14H16FN3OS/c15-20-6-5-19-13-4-3-11-7-10(9-18-14(16)17)1-2-12(11)8-13/h1-4,7-8H,5-6,9H2,(H4,16,17,18)
InChIKeyVVAAMXGTGQNWSE-UHFFFAOYSA-N
XLogP2.61
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
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-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
dihydroxy(oxo)azanium;2-(naphthalen-2-ylmethyl)guanidine
CID 6331948
2-(2-naphthalen-2-yloxyethyl)guanidine;hydroiodide
CID 75419016
2-[2-(6-bromonaphthalen-2-yl)oxyethyl]guanidine
CID 110917511
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite?
The IUPAC name of 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite (CID 138502735) is 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite.
What is the SMILES notation for 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite?
The canonical SMILES for 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite is NC(N)=NCc1ccc2cc(OCCSF)ccc2c1.
What is the InChIKey of 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite?
The InChIKey is VVAAMXGTGQNWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c15-20-6-5-19-13-4-3-11-7-10(9-18-14(16)17)1-2-12(11)8-13/h1-4,7-8H,5-6,9H2,(H4,16,17,18).
What are the key properties of 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite?
2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite has a molecular weight of 293.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(diaminomethylideneamino)methyl]naphthalen-2-yl]oxyethyl thiohypofluorite is sourced from PubChem (CID 138502735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).