2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine

C13H11F3N4S — CID 44542330

IUPAC2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1ccc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18/h1-7H,(H4,17,18,20)/b19-7+
InChIKeyMLOCCWNJKSVVTQ-FBCYGCLPSA-N
MW312.32 g/mol
LogP3.04
Rot. Bonds3

About 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine

2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine (PubChem CID 44542330) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine
PubChem CID44542330
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1ccc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H11F3N4S/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18/h1-7H,(H4,17,18,20)/b19-7+
InChIKeyMLOCCWNJKSVVTQ-FBCYGCLPSA-N
XLogP3.04
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine (CID 44542330) is 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine is NC(N)=N/N=C/c1ccc(-c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine?
The InChIKey is MLOCCWNJKSVVTQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C13H11F3N4S/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18/h1-7H,(H4,17,18,20)/b19-7+.
What are the key properties of 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine?
2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine has a molecular weight of 312.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methylideneamino]guanidine is sourced from PubChem (CID 44542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).