tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate

C14H22N2O3S — CID 23525758

IUPACtert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(NS)cc1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(17)15-9-4-10-18-12-7-5-11(16-20)6-8-12/h5-8,16,20H,4,9-10H2,1-3H3,(H,15,17)
InChIKeyXKYXFONSMZWGQK-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate

tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate (PubChem CID 23525758) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
PubChem CID23525758
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(NS)cc1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(17)15-9-4-10-18-12-7-5-11(16-20)6-8-12/h5-8,16,20H,4,9-10H2,1-3H3,(H,15,17)
InChIKeyXKYXFONSMZWGQK-UHFFFAOYSA-N
XLogP3.24
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate
CID 141366861
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate (CID 23525758) is tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(NS)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate?
The InChIKey is XKYXFONSMZWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(17)15-9-4-10-18-12-7-5-11(16-20)6-8-12/h5-8,16,20H,4,9-10H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate?
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate has a molecular weight of 298.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate is sourced from PubChem (CID 23525758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).