tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C17H23N3O3S — CID 57186156

IUPACtert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(22)20-14(9-10-24-4)15(21)19-13-7-5-12(11-18)6-8-13/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyPUBHTFSYOYYSNF-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 57186156) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID57186156
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(22)20-14(9-10-24-4)15(21)19-13-7-5-12(11-18)6-8-13/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyPUBHTFSYOYYSNF-UHFFFAOYSA-N
XLogP3.14
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
CID 170156000
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 69492394
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108757655
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
CID 49034156
tert-butyl N-[(2S)-1-(3-ethylpent-1-yn-3-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 100996656
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 57186156) is tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PUBHTFSYOYYSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,3)23-16(22)20-14(9-10-24-4)15(21)19-13-7-5-12(11-18)6-8-13/h5-8,14H,9-10H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 349.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57186156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).