methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

C14H11F3N2O2S — CID 6710857

IUPACmethyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1/N=C/N
InChIInChI=1S/C14H11F3N2O2S/c1-21-13(20)11-10(19-7-18)9(8-5-3-2-4-6-8)12(22-11)14(15,16)17/h2-7H,1H3,(H2,18,19)
InChIKeyDPNQFYSVBVGZJN-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.84
Rot. Bonds3

About methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 6710857) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID6710857
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Namemethyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1/N=C/N
InChIInChI=1S/C14H11F3N2O2S/c1-21-13(20)11-10(19-7-18)9(8-5-3-2-4-6-8)12(22-11)14(15,16)17/h2-7H,1H3,(H2,18,19)
InChIKeyDPNQFYSVBVGZJN-UHFFFAOYSA-N
XLogP3.84
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 6710857) is methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1/N=C/N.
What is the InChIKey of methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is DPNQFYSVBVGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-21-13(20)11-10(19-7-18)9(8-5-3-2-4-6-8)12(22-11)14(15,16)17/h2-7H,1H3,(H2,18,19).
What are the key properties of methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethylideneamino)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 6710857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).