tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate

C16H23FN2O2S — CID 107240824

IUPACtert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC1CCSCC1
InChIInChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-11(17)10-14(13)18-12-6-8-22-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyNYRAOMVQLQVUIL-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate (PubChem CID 107240824) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate
PubChem CID107240824
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC1CCSCC1
InChIInChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-11(17)10-14(13)18-12-6-8-22-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyNYRAOMVQLQVUIL-UHFFFAOYSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]carbamate
CID 107240717
tert-butyl N-[2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107240873
tert-butyl N-[4-fluoro-2-(thiolan-3-ylmethylamino)phenyl]carbamate
CID 107240887
tert-butyl N-[2-(thiolan-3-ylamino)phenyl]carbamate
CID 107240241
tert-butyl N-(2,5-difluorophenyl)carbamate
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tert-butyl N-[2-[(1-cyclopropyl-2-methoxyethyl)amino]-4-fluorophenyl]carbamate
CID 107240818
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-[4-[6-(thian-4-ylamino)-3-pyridinyl]naphthalen-1-yl]carbamate
CID 18684930
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
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tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-4-fluorophenyl]carbamate
CID 107240750
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate (CID 107240824) is tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NC1CCSCC1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate?
The InChIKey is NYRAOMVQLQVUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-16(2,3)21-15(20)19-13-5-4-11(17)10-14(13)18-12-6-8-22-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(thian-4-ylamino)phenyl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 4.48, 3 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-(thian-4-ylamino)phenyl]carbamate is sourced from PubChem (CID 107240824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).