N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide

C14H14FN3O2S — CID 76995398

IUPACN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
SMILESNC(=NO)c1ccc(CNC(=O)Cc2cccs2)c(F)c1
InChIInChI=1S/C14H14FN3O2S/c15-12-6-9(14(16)18-20)3-4-10(12)8-17-13(19)7-11-2-1-5-21-11/h1-6,20H,7-8H2,(H2,16,18)(H,17,19)
InChIKeyYKLGZKJHVJIYJN-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.84
Rot. Bonds5

About N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide

N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 76995398) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
PubChem CID76995398
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC NameN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
SMILESNC(=NO)c1ccc(CNC(=O)Cc2cccs2)c(F)c1
InChIInChI=1S/C14H14FN3O2S/c15-12-6-9(14(16)18-20)3-4-10(12)8-17-13(19)7-11-2-1-5-21-11/h1-6,20H,7-8H2,(H2,16,18)(H,17,19)
InChIKeyYKLGZKJHVJIYJN-UHFFFAOYSA-N
XLogP1.84
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.84
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76995429
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 76939500
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
CID 76995430
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114827088
N-[(3,5-dichlorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 2801025
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
2-[2-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]acetic acid
CID 81318404
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904138

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide (CID 76995398) is N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide is NC(=NO)c1ccc(CNC(=O)Cc2cccs2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is YKLGZKJHVJIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c15-12-6-9(14(16)18-20)3-4-10(12)8-17-13(19)7-11-2-1-5-21-11/h1-6,20H,7-8H2,(H2,16,18)(H,17,19).
What are the key properties of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide?
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 307.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 76995398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).