sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate

C10H10N3NaO2S2 — CID 157421038

IUPACsodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate
SMILESCOc1ccc(OC)c2sc(N)nc12.N#C[S-].[Na+]
InChIInChI=1S/C9H10N2O2S.CHNS.Na/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8;2-1-3;/h3-4H,1-2H3,(H2,10,11);3H;/q;;+1/p-1
InChIKeyBPKHGOYHHSXRNO-UHFFFAOYSA-M
MW291.33 g/mol
LogP-1.09
Rot. Bonds2

About sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate

sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate (PubChem CID 157421038) has the molecular formula C10H10N3NaO2S2 and a molecular weight of 291.33 g/mol. Its IUPAC name is sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate.

Molecular Properties

Compound Namesodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate
PubChem CID157421038
Molecular FormulaC10H10N3NaO2S2
Molecular Weight291.33 g/mol
Exact Mass291.01
IUPAC Namesodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate
SMILESCOc1ccc(OC)c2sc(N)nc12.N#C[S-].[Na+]
InChIInChI=1S/C9H10N2O2S.CHNS.Na/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8;2-1-3;/h3-4H,1-2H3,(H2,10,11);3H;/q;;+1/p-1
InChIKeyBPKHGOYHHSXRNO-UHFFFAOYSA-M
XLogP-1.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine
CID 22736978
2-amino-7-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 84689044
4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-amine
CID 22283149
4-methoxy-7-thiophen-3-yl-1,3-benzothiazol-2-amine
CID 87471602
5-methoxy-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2,7-diamine
CID 15180051
4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one
CID 22015741
4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine
CID 21303401
2-amino-4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridine-6-carbonitrile
CID 137462692
4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one
CID 87949298
[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
CID 141021820
6-amino-3-methoxypyridine-2-carbonitrile
CID 118607484
2-amino-7-[(2-amino-7-chloro-1,3-benzothiazol-4-yl)oxy]-1,3-benzothiazol-4-ol
CID 138714126

Frequently Asked Questions

What is the IUPAC name of sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate?
The IUPAC name of sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate (CID 157421038) is sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate.
What is the SMILES notation for sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate?
The canonical SMILES for sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate is COc1ccc(OC)c2sc(N)nc12.N#C[S-].[Na+].
What is the InChIKey of sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate?
The InChIKey is BPKHGOYHHSXRNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O2S.CHNS.Na/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8;2-1-3;/h3-4H,1-2H3,(H2,10,11);3H;/q;;+1/p-1.
What are the key properties of sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate?
sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate has a molecular weight of 291.33 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,7-dimethoxy-1,3-benzothiazol-2-amine;thiocyanate is sourced from PubChem (CID 157421038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).