tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate

C16H24FN3O4S — CID 163226112

IUPACtert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc(CNC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C16H24FN3O4S/c1-15(2,3)23-13(21)19-8-9-7-10(11(17)25-9)12(18)20-14(22)24-16(4,5)6/h7H,8H2,1-6H3,(H,19,21)(H2,18,20,22)
InChIKeyAKNFWBJEFMRQLY-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate

tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate (PubChem CID 163226112) has the molecular formula C16H24FN3O4S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
PubChem CID163226112
Molecular FormulaC16H24FN3O4S
Molecular Weight373.45 g/mol
Exact Mass373.15
IUPAC Nametert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc(CNC(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C16H24FN3O4S/c1-15(2,3)23-13(21)19-8-9-7-10(11(17)25-9)12(18)20-14(22)24-16(4,5)6/h7H,8H2,1-6H3,(H,19,21)(H2,18,20,22)
InChIKeyAKNFWBJEFMRQLY-UHFFFAOYSA-N
XLogP3.76
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate 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
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-[[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-[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-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
CID 163225115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate (CID 163226112) is tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(CNC(=O)OC(C)(C)C)sc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate?
The InChIKey is AKNFWBJEFMRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O4S/c1-15(2,3)23-13(21)19-8-9-7-10(11(17)25-9)12(18)20-14(22)24-16(4,5)6/h7H,8H2,1-6H3,(H,19,21)(H2,18,20,22).
What are the key properties of tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate?
tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate is sourced from PubChem (CID 163226112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).