N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide

C12H14FN3O2S — CID 77021578

IUPACN-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide
SMILESNC(=NO)c1c(F)cccc1NC(=O)C1CCCS1
InChIInChI=1S/C12H14FN3O2S/c13-7-3-1-4-8(10(7)11(14)16-18)15-12(17)9-5-2-6-19-9/h1,3-4,9,18H,2,5-6H2,(H2,14,16)(H,15,17)
InChIKeyAQKSIGLTFLFNGD-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.75
Rot. Bonds3

About N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide

N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide (PubChem CID 77021578) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide
PubChem CID77021578
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC NameN-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide
SMILESNC(=NO)c1c(F)cccc1NC(=O)C1CCCS1
InChIInChI=1S/C12H14FN3O2S/c13-7-3-1-4-8(10(7)11(14)16-18)15-12(17)9-5-2-6-19-9/h1,3-4,9,18H,2,5-6H2,(H2,14,16)(H,15,17)
InChIKeyAQKSIGLTFLFNGD-UHFFFAOYSA-N
XLogP1.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.75
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

N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide
CID 76977160
N-(2-fluorophenyl)thiane-2-carboxamide
CID 110858566
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
CID 82703345
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]piperidine-1-carboxamide
CID 79156097
3-(thiolane-2-carbonylamino)pyridine-2-carboxylic acid
CID 104740447
N-(2,3,4-trifluorophenyl)thiolane-2-carboxamide
CID 110865134
N-(3-hydroxy-2-methylphenyl)thiolane-2-carboxamide
CID 64795110
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
CID 104849937
N-(4-amino-2-fluorophenyl)thiane-2-carboxamide
CID 80594241
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107800886
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
2,6-difluoro-N'-hydroxybenzenecarboximidamide
CID 3492978

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide?
The IUPAC name of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide (CID 77021578) is N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide?
The canonical SMILES for N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide is NC(=NO)c1c(F)cccc1NC(=O)C1CCCS1.
What is the InChIKey of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide?
The InChIKey is AQKSIGLTFLFNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c13-7-3-1-4-8(10(7)11(14)16-18)15-12(17)9-5-2-6-19-9/h1,3-4,9,18H,2,5-6H2,(H2,14,16)(H,15,17).
What are the key properties of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide?
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide is sourced from PubChem (CID 77021578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).