tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate

C16H23FN2O2S — CID 107240887

IUPACtert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCC1CCSC1
InChIInChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-12(17)8-14(13)18-9-11-6-7-22-10-11/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyVIBDNWXKWXTCDO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate (PubChem CID 107240887) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
PubChem CID107240887
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCC1CCSC1
InChIInChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-12(17)8-14(13)18-9-11-6-7-22-10-11/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyVIBDNWXKWXTCDO-UHFFFAOYSA-N
XLogP4.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]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-fluoro-2-(thian-4-ylamino)phenyl]carbamate
CID 107240824
4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 107296767
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-4-fluorophenyl]carbamate
CID 107240750
tert-butyl N-[2-[(1-cyclopropyl-2-methoxyethyl)amino]-4-fluorophenyl]carbamate
CID 107240818
tert-butyl N-[4-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]carbamate
CID 107240717
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
CID 107240771
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl N-[2-(thiolan-3-ylamino)phenyl]carbamate
CID 107240241
tert-butyl N-[2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107240873
tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate (CID 107240887) is tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NCC1CCSC1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
The InChIKey is VIBDNWXKWXTCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-12(17)8-14(13)18-9-11-6-7-22-10-11/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107240887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).