[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid

C9H10FN3O4S — CID 174056773

IUPAC[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
SMILESCC(=O)ON=C(N)c1cc(CNC(=O)O)sc1F
InChIInChI=1S/C9H10FN3O4S/c1-4(14)17-13-8(11)6-2-5(18-7(6)10)3-12-9(15)16/h2,12H,3H2,1H3,(H2,11,13)(H,15,16)
InChIKeyUVMBIVZFTFHRRE-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.84
Rot. Bonds4

About [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid

[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid (PubChem CID 174056773) has the molecular formula C9H10FN3O4S and a molecular weight of 275.26 g/mol. Its IUPAC name is [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
PubChem CID174056773
Molecular FormulaC9H10FN3O4S
Molecular Weight275.26 g/mol
Exact Mass275.04
IUPAC Name[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
SMILESCC(=O)ON=C(N)c1cc(CNC(=O)O)sc1F
InChIInChI=1S/C9H10FN3O4S/c1-4(14)17-13-8(11)6-2-5(18-7(6)10)3-12-9(15)16/h2,12H,3H2,1H3,(H2,11,13)(H,15,16)
InChIKeyUVMBIVZFTFHRRE-UHFFFAOYSA-N
XLogP0.84
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid 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

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
[(Z)-[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163226114
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
tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172712993
[[Amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate
CID 172788096
[[Amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 172812632
[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylcarbamic acid
CID 174056737
[Amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamic acid
CID 169765093

Frequently Asked Questions

What is the IUPAC name of [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid?
The IUPAC name of [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid (CID 174056773) is [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid is CC(=O)ON=C(N)c1cc(CNC(=O)O)sc1F.
What is the InChIKey of [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid?
The InChIKey is UVMBIVZFTFHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O4S/c1-4(14)17-13-8(11)6-2-5(18-7(6)10)3-12-9(15)16/h2,12H,3H2,1H3,(H2,11,13)(H,15,16).
What are the key properties of [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid?
[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid has a molecular weight of 275.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 174056773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).