tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate

C14H21NO2S — CID 18988649

IUPACtert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CS)Cc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)15-12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,15,16)
InChIKeyPYBYEBRVJRDWPB-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate

tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate (PubChem CID 18988649) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
PubChem CID18988649
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nametert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CS)Cc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)15-12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,15,16)
InChIKeyPYBYEBRVJRDWPB-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-phenylethyl)carbamate
CID 247630
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(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
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tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
Tmc-49A
CID 10176847
Carbamic acid, phenethyl-, isopropyl ester
CID 46078
tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
CID 11459253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate (CID 18988649) is tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CS)Cc1ccccc1.
What is the InChIKey of tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate?
The InChIKey is PYBYEBRVJRDWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)15-12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate?
tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate has a molecular weight of 267.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate is sourced from PubChem (CID 18988649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).