N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide

C12H14N4O2S — CID 54442669

IUPACN'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide
SMILESCOc1cc2cc(C=NNC=NN)sc2cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-10-4-8-3-9(6-15-16-7-14-13)19-12(8)5-11(10)18-2/h3-7H,13H2,1-2H3,(H,14,16)
InChIKeyWPFSPFIYSLHXEK-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.74
Rot. Bonds5

About N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide

N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide (PubChem CID 54442669) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide.

Molecular Properties

Compound NameN'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide
PubChem CID54442669
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide
SMILESCOc1cc2cc(C=NNC=NN)sc2cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-10-4-8-3-9(6-15-16-7-14-13)19-12(8)5-11(10)18-2/h3-7H,13H2,1-2H3,(H,14,16)
InChIKeyWPFSPFIYSLHXEK-UHFFFAOYSA-N
XLogP1.74
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide?
The IUPAC name of N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide (CID 54442669) is N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide.
What is the SMILES notation for N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide?
The canonical SMILES for N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide is COc1cc2cc(C=NNC=NN)sc2cc1OC.
What is the InChIKey of N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide?
The InChIKey is WPFSPFIYSLHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-10-4-8-3-9(6-15-16-7-14-13)19-12(8)5-11(10)18-2/h3-7H,13H2,1-2H3,(H,14,16).
What are the key properties of N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide?
N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide has a molecular weight of 278.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-[(5,6-dimethoxy-1-benzothiophen-2-yl)methylideneamino]methanimidamide is sourced from PubChem (CID 54442669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).