tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate

C11H16FN3O3S — CID 172712993

IUPACtert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(N)=NO)c(F)s1
InChIInChI=1S/C11H16FN3O3S/c1-11(2,3)18-10(16)14-5-6-4-7(8(12)19-6)9(13)15-17/h4,17H,5H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyFMJUAJNIWQDLOK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate (PubChem CID 172712993) has the molecular formula C11H16FN3O3S and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
PubChem CID172712993
Molecular FormulaC11H16FN3O3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Nametert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(N)=NO)c(F)s1
InChIInChI=1S/C11H16FN3O3S/c1-11(2,3)18-10(16)14-5-6-4-7(8(12)19-6)9(13)15-17/h4,17H,5H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyFMJUAJNIWQDLOK-UHFFFAOYSA-N
XLogP2.01
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.01
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_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
tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
CID 163225730
[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 163225901
tert-butyl N-[(4-cyano-5-fluoro-2-thienyl)methyl]carbamate
CID 163226061
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
[[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
[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
CID 174056773
tert-butyl N-[3-[(2,5-dimethylthiophen-3-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate (CID 172712993) is tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(N)=NO)c(F)s1.
What is the InChIKey of tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
The InChIKey is FMJUAJNIWQDLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O3S/c1-11(2,3)18-10(16)14-5-6-4-7(8(12)19-6)9(13)15-17/h4,17H,5H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 172712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).