[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate

C11H8N3O2PS2 — CID 141022063

IUPAC[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
SMILESCCc1c(SC#N)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C11H8N3O2PS2/c1-2-6-8(18-4-12)3-7(16-5-17-15)9-10(6)19-11(13)14-9/h3H,2H2,1H3,(H2,13,14)
InChIKeyQEBOXAULFXKPTO-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.60
Rot. Bonds3

About [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate

[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 141022063) has the molecular formula C11H8N3O2PS2 and a molecular weight of 309.31 g/mol. Its IUPAC name is [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

Compound Name[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
PubChem CID141022063
Molecular FormulaC11H8N3O2PS2
Molecular Weight309.31 g/mol
Exact Mass308.98
IUPAC Name[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
SMILESCCc1c(SC#N)cc(OC#P=O)c2nc(N)sc12
InChIInChI=1S/C11H8N3O2PS2/c1-2-6-8(18-4-12)3-7(16-5-17-15)9-10(6)19-11(13)14-9/h3H,2H2,1H3,(H2,13,14)
InChIKeyQEBOXAULFXKPTO-UHFFFAOYSA-N
XLogP3.60
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
CID 141021820
7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
CID 141044475
[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
CID 141044471
2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
CID 141044486
(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15473837
(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate
CID 50880279
[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate
CID 175674940
sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate
CID 157421038
(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
CID 141044485
6-ethyl-4-methyl-7-propan-2-yl-1,3-benzothiazol-2-amine
CID 170676483
5-methoxy-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2,7-diamine
CID 15180051
7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine
CID 96710265

Frequently Asked Questions

What is the IUPAC name of [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
The IUPAC name of [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate (CID 141022063) is [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate.
What is the SMILES notation for [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
The canonical SMILES for [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate is CCc1c(SC#N)cc(OC#P=O)c2nc(N)sc12.
What is the InChIKey of [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
The InChIKey is QEBOXAULFXKPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N3O2PS2/c1-2-6-8(18-4-12)3-7(16-5-17-15)9-10(6)19-11(13)14-9/h3H,2H2,1H3,(H2,13,14).
What are the key properties of [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate?
[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 309.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 141022063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).