tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate

C15H22N2O2S — CID 90941469

IUPACtert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
SMILESCC(=S)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O2S/c1-10(20)13(17-14(18)19-15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8,13H,9,16H2,1-4H3,(H,17,18)
InChIKeyXSEGSLXROMWABZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate

tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate (PubChem CID 90941469) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
PubChem CID90941469
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
SMILESCC(=S)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O2S/c1-10(20)13(17-14(18)19-15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8,13H,9,16H2,1-4H3,(H,17,18)
InChIKeyXSEGSLXROMWABZ-UHFFFAOYSA-N
XLogP3.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate
CID 162041582
tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 21356057
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate (CID 90941469) is tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate is CC(=S)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
The InChIKey is XSEGSLXROMWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10(20)13(17-14(18)19-15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8,13H,9,16H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate has a molecular weight of 294.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate is sourced from PubChem (CID 90941469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).