2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide

C10H12FN3O2S — CID 114231741

IUPAC2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1ccc(F)cc1/C(N)=N/O
InChIInChI=1S/C10H12FN3O2S/c1-13-9(15)5-17-8-3-2-6(11)4-7(8)10(12)14-16/h2-4,16H,5H2,1H3,(H2,12,14)(H,13,15)
InChIKeyDPMQXDKTLCLIOY-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.76
Rot. Bonds4

About 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide

2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide (PubChem CID 114231741) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide
PubChem CID114231741
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1ccc(F)cc1/C(N)=N/O
InChIInChI=1S/C10H12FN3O2S/c1-13-9(15)5-17-8-3-2-6(11)4-7(8)10(12)14-16/h2-4,16H,5H2,1H3,(H2,12,14)(H,13,15)
InChIKeyDPMQXDKTLCLIOY-UHFFFAOYSA-N
XLogP0.76
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.76
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

2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004102
2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
CID 114231754
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
CID 77027983
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2-(2,4-difluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724718
methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
CID 43304109
3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide
CID 114231695
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43304409

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide (CID 114231741) is 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide is CNC(=O)CSc1ccc(F)cc1/C(N)=N/O.
What is the InChIKey of 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide?
The InChIKey is DPMQXDKTLCLIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c1-13-9(15)5-17-8-3-2-6(11)4-7(8)10(12)14-16/h2-4,16H,5H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide?
2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide has a molecular weight of 257.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 114231741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).