2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine

C11H9F3N4S — CID 168591638

IUPAC2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc2scc(C(F)(F)F)c2c1
InChIInChI=1S/C11H9F3N4S/c12-11(13,14)8-5-19-9-2-1-6(3-7(8)9)4-17-18-10(15)16/h1-5H,(H4,15,16,18)
InChIKeyAXOYKZXJDWQHPC-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.53
Rot. Bonds2

About 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine

2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine (PubChem CID 168591638) has the molecular formula C11H9F3N4S and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine
PubChem CID168591638
Molecular FormulaC11H9F3N4S
Molecular Weight286.28 g/mol
Exact Mass286.05
IUPAC Name2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc2scc(C(F)(F)F)c2c1
InChIInChI=1S/C11H9F3N4S/c12-11(13,14)8-5-19-9-2-1-6(3-7(8)9)4-17-18-10(15)16/h1-5H,(H4,15,16,18)
InChIKeyAXOYKZXJDWQHPC-UHFFFAOYSA-N
XLogP2.53
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine with MolForge

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Related Compounds

2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine
CID 44542330
2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine;hydrochloride
CID 44542329
2-[5-(Trifluoromethyl)-1-benzothiophen-3-yl]ethanamine
CID 117120682
3-[5-(Trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117120685
[3-(Trifluoromethyl)-1-benzothiophen-4-yl]methylidenehydrazine
CID 168531149
[3-(Trifluoromethyl)-1-benzothiophen-5-yl]methylidenehydrazine
CID 168531151
[3-(Trifluoromethyl)-1-benzothiophen-6-yl]methylidenehydrazine
CID 168531153
(5-Fluoro-1-benzothiophen-7-yl)methylidenehydrazine
CID 168531154
[3-(Trifluoromethyl)-1-benzothiophen-7-yl]methylidenehydrazine
CID 168531155
[[3-(Trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]urea
CID 168533640
[[3-(Trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea
CID 168533644
[[3-(Trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea
CID 168536077

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine?
The IUPAC name of 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine (CID 168591638) is 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc2scc(C(F)(F)F)c2c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine?
The InChIKey is AXOYKZXJDWQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4S/c12-11(13,14)8-5-19-9-2-1-6(3-7(8)9)4-17-18-10(15)16/h1-5H,(H4,15,16,18).
What are the key properties of 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine?
2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine has a molecular weight of 286.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]guanidine is sourced from PubChem (CID 168591638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).