2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide

C11H14FN3O2S — CID 114231754

IUPAC2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSCc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C11H14FN3O2S/c1-14-10(16)6-18-5-7-2-8(11(13)15-17)4-9(12)3-7/h2-4,17H,5-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyCCBXKTHHELZEHD-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.90
Rot. Bonds5

About 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide

2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide (PubChem CID 114231754) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
PubChem CID114231754
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSCc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C11H14FN3O2S/c1-14-10(16)6-18-5-7-2-8(11(13)15-17)4-9(12)3-7/h2-4,17H,5-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyCCBXKTHHELZEHD-UHFFFAOYSA-N
XLogP0.90
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.90
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'}

Analyze 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
CID 82178528
2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide
CID 114231741
3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2-hydroxypropanamide
CID 106177135
2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 99831895
3-fluoro-N'-hydroxy-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzenecarboximidamide
CID 106350262
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methylacetamide
CID 83518674
3-fluoro-N'-hydroxy-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429150
3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429105
N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide
CID 136980183
3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide
CID 106665828
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide (CID 114231754) is 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide is CNC(=O)CSCc1cc(F)cc(/C(N)=N/O)c1.
What is the InChIKey of 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide?
The InChIKey is CCBXKTHHELZEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-14-10(16)6-18-5-7-2-8(11(13)15-17)4-9(12)3-7/h2-4,17H,5-6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide?
2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide has a molecular weight of 271.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 114231754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).