[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate

C9H10F3N3O2S — CID 172788096

IUPAC[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1cc(CN)sc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c1-4(16)17-15-8(14)6-2-5(3-13)18-7(6)9(10,11)12/h2H,3,13H2,1H3,(H2,14,15)
InChIKeyPEIJETAXCKINPH-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.41
Rot. Bonds3

About [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate

[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate (PubChem CID 172788096) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
PubChem CID172788096
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1cc(CN)sc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c1-4(16)17-15-8(14)6-2-5(3-13)18-7(6)9(10,11)12/h2H,3,13H2,1H3,(H2,14,15)
InChIKeyPEIJETAXCKINPH-UHFFFAOYSA-N
XLogP1.41
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-butylidene-5,6,7,8-tetrahydrocyclohepta[b]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21712672
4-Butylidene-5,6,7,8-tetrahydrocyclohepta[b]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 69955131
5-[[[(S)-tert-butylsulfinyl]amino]methyl]-N'-hydroxy-2-(trifluoromethyl)thiophene-3-carboximidamide
CID 163224989
[(Z)-[amino-[5-[[[(S)-tert-butylsulfinyl]amino]methyl]-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163226067
[(Z)-[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride
CID 163226113
[(Z)-[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163226114
tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium
CID 174056636
[[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium
CID 174056664
[[Amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride
CID 174056666
[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
CID 174056773
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2,2-difluoroacetate
CID 19324213
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2,2,2-trifluoroacetate
CID 19324214

Frequently Asked Questions

What is the IUPAC name of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate (CID 172788096) is [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate is CC(=O)ON=C(N)c1cc(CN)sc1C(F)(F)F.
What is the InChIKey of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is PEIJETAXCKINPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-4(16)17-15-8(14)6-2-5(3-13)18-7(6)9(10,11)12/h2H,3,13H2,1H3,(H2,14,15).
What are the key properties of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate?
[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 281.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 172788096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).