tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate

C16H20FN3O2S — CID 107241046

IUPACtert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NCc2sccc2N)c1
InChIInChI=1S/C16H20FN3O2S/c1-16(2,3)22-15(21)20-10-4-5-11(17)13(8-10)19-9-14-12(18)6-7-23-14/h4-8,19H,9,18H2,1-3H3,(H,20,21)
InChIKeyMQCVPQLJOCNQSK-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate (PubChem CID 107241046) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
PubChem CID107241046
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Nametert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NCc2sccc2N)c1
InChIInChI=1S/C16H20FN3O2S/c1-16(2,3)22-15(21)20-10-4-5-11(17)13(8-10)19-9-14-12(18)6-7-23-14/h4-8,19H,9,18H2,1-3H3,(H,20,21)
InChIKeyMQCVPQLJOCNQSK-UHFFFAOYSA-N
XLogP4.43
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-fluoro-3-(thiophen-2-ylmethylamino)phenyl]carbamate
CID 107241001
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
N-[5-[(3-aminothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 66387952
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
tert-butyl N-[4-fluoro-3-[(3-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 107241015
5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 66385758
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927
5-[(3-aminothiophen-2-yl)methylamino]-2,4-difluorobenzamide
CID 66387532
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate (CID 107241046) is tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(NCc2sccc2N)c1.
What is the InChIKey of tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
The InChIKey is MQCVPQLJOCNQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-16(2,3)22-15(21)20-10-4-5-11(17)13(8-10)19-9-14-12(18)6-7-23-14/h4-8,19H,9,18H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 107241046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).