[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid

C7H8FN3O3S — CID 174056737

IUPAC[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid
SMILESNC(=NO)c1cc(CNC(=O)O)sc1F
InChIInChI=1S/C7H8FN3O3S/c8-5-4(6(9)11-14)1-3(15-5)2-10-7(12)13/h1,10,14H,2H2,(H2,9,11)(H,12,13)
InChIKeyJHKMYWSSBWGJFO-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.75
Rot. Bonds3

About [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid

[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid (PubChem CID 174056737) has the molecular formula C7H8FN3O3S and a molecular weight of 233.22 g/mol. Its IUPAC name is [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid
PubChem CID174056737
Molecular FormulaC7H8FN3O3S
Molecular Weight233.22 g/mol
Exact Mass233.03
IUPAC Name[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid
SMILESNC(=NO)c1cc(CNC(=O)O)sc1F
InChIInChI=1S/C7H8FN3O3S/c8-5-4(6(9)11-14)1-3(15-5)2-10-7(12)13/h1,10,14H,2H2,(H2,9,11)(H,12,13)
InChIKeyJHKMYWSSBWGJFO-UHFFFAOYSA-N
XLogP0.75
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.75
H-Bond Donors ≤ 54
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

tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
CID 163225479
[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 163225901
tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
CID 163226112
tert-butyl N-[[5-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
CID 163226715
(4-Carbamimidoyl-5-fluorothiophen-2-yl)methylcarbamic acid
CID 169765194
[5-fluoro-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methylcarbamic acid
CID 169765248
(4-Cyano-5-fluorothiophen-2-yl)methylcarbamic acid
CID 169765609
tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172712993
[[Amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 172812632
[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
CID 174056773
[Amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamic acid
CID 169765093
tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 85059489

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid (CID 174056737) is [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid is NC(=NO)c1cc(CNC(=O)O)sc1F.
What is the InChIKey of [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid?
The InChIKey is JHKMYWSSBWGJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O3S/c8-5-4(6(9)11-14)1-3(15-5)2-10-7(12)13/h1,10,14H,2H2,(H2,9,11)(H,12,13).
What are the key properties of [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid?
[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid has a molecular weight of 233.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 174056737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).