N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide

C15H17FN4S — CID 145025746

IUPACN-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide
SMILES[H]/N=C(/Cc1cccs1)N(Cc1ccc(F)cc1)/C(CN)=N/[H]
InChIInChI=1S/C15H17FN4S/c16-12-5-3-11(4-6-12)10-20(15(19)9-17)14(18)8-13-2-1-7-21-13/h1-7,18-19H,8-10,17H2/b18-14-,19-15+
InChIKeyXUMYOLOJMDSAGN-KPNKYRRCSA-N
MW304.39 g/mol
LogP2.85
Rot. Bonds5

About N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide

N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide (PubChem CID 145025746) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide.

Molecular Properties

Compound NameN-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide
PubChem CID145025746
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC NameN-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide
SMILES[H]/N=C(/Cc1cccs1)N(Cc1ccc(F)cc1)/C(CN)=N/[H]
InChIInChI=1S/C15H17FN4S/c16-12-5-3-11(4-6-12)10-20(15(19)9-17)14(18)8-13-2-1-7-21-13/h1-7,18-19H,8-10,17H2/b18-14-,19-15+
InChIKeyXUMYOLOJMDSAGN-KPNKYRRCSA-N
XLogP2.85
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
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 N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide?
The IUPAC name of N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide (CID 145025746) is N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide.
What is the SMILES notation for N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide?
The canonical SMILES for N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide is [H]/N=C(/Cc1cccs1)N(Cc1ccc(F)cc1)/C(CN)=N/[H].
What is the InChIKey of N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide?
The InChIKey is XUMYOLOJMDSAGN-KPNKYRRCSA-N. The full InChI is InChI=1S/C15H17FN4S/c16-12-5-3-11(4-6-12)10-20(15(19)9-17)14(18)8-13-2-1-7-21-13/h1-7,18-19H,8-10,17H2/b18-14-,19-15+.
What are the key properties of N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide?
N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide has a molecular weight of 304.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethanimidoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylethanimidamide is sourced from PubChem (CID 145025746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).