tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate

C14H20N2O3S — CID 156565766

IUPACtert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(=O)(c1ccc(N)cc1)C1CC1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-20(18,12-8-9-12)11-6-4-10(15)5-7-11/h4-7,12H,8-9,15H2,1-3H3
InChIKeyCVDZVLAIPMVPEC-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 156565766) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID156565766
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(=O)(c1ccc(N)cc1)C1CC1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-20(18,12-8-9-12)11-6-4-10(15)5-7-11/h4-7,12H,8-9,15H2,1-3H3
InChIKeyCVDZVLAIPMVPEC-UHFFFAOYSA-N
XLogP3.19
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 87171875
6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid
CID 168792646
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 142654201
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl hydrogen carbonate;5-cyclopropylsulfonyl-2,3-dihydro-1H-isoindole
CID 174860400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate (CID 156565766) is tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(=O)(c1ccc(N)cc1)C1CC1.
What is the InChIKey of tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is CVDZVLAIPMVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-20(18,12-8-9-12)11-6-4-10(15)5-7-11/h4-7,12H,8-9,15H2,1-3H3.
What are the key properties of tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 296.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 156565766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).