[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium

C25H26F3N4OS+ — CID 143734351

IUPAC[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C(\[NH2+]C)c1csc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H25F3N4OS/c1-31-23(20(14-30)16-7-3-2-4-8-16)18-12-22(34-15-18)24(33)32-19(13-29)11-17-9-5-6-10-21(17)25(26,27)28/h2-10,12,14-15,19,30-31H,11,13,29H2,1H3,(H,32,33)/p+1/b23-20+,30-14+
InChIKeyUZNDNZLBAPMIJM-BTAZEVOJSA-O
MW487.57 g/mol
LogP3.78
Rot. Bonds9

About [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium

[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium (PubChem CID 143734351) has the molecular formula C25H26F3N4OS+ and a molecular weight of 487.57 g/mol. Its IUPAC name is [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium
PubChem CID143734351
Molecular FormulaC25H26F3N4OS+
Molecular Weight487.57 g/mol
Exact Mass487.18
IUPAC Name[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C(\[NH2+]C)c1csc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H25F3N4OS/c1-31-23(20(14-30)16-7-3-2-4-8-16)18-12-22(34-15-18)24(33)32-19(13-29)11-17-9-5-6-10-21(17)25(26,27)28/h2-10,12,14-15,19,30-31H,11,13,29H2,1H3,(H,32,33)/p+1/b23-20+,30-14+
InChIKeyUZNDNZLBAPMIJM-BTAZEVOJSA-O
XLogP3.78
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium (CID 143734351) is [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium is [H]/N=C/C(=C(\[NH2+]C)c1csc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium?
The InChIKey is UZNDNZLBAPMIJM-BTAZEVOJSA-O. The full InChI is InChI=1S/C25H25F3N4OS/c1-31-23(20(14-30)16-7-3-2-4-8-16)18-12-22(34-15-18)24(33)32-19(13-29)11-17-9-5-6-10-21(17)25(26,27)28/h2-10,12,14-15,19,30-31H,11,13,29H2,1H3,(H,32,33)/p+1/b23-20+,30-14+.
What are the key properties of [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium?
[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium has a molecular weight of 487.57 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium is sourced from PubChem (CID 143734351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).