tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate

C18H28N2O2S — CID 103781269

IUPACtert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
SMILESCN(CCCNC1CSCc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)20(4)11-7-10-19-16-13-23-12-14-8-5-6-9-15(14)16/h5-6,8-9,16,19H,7,10-13H2,1-4H3
InChIKeyQOCDGDNDYOBGFS-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate

tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate (PubChem CID 103781269) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
PubChem CID103781269
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Nametert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
SMILESCN(CCCNC1CSCc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)20(4)11-7-10-19-16-13-23-12-14-8-5-6-9-15(14)16/h5-6,8-9,16,19H,7,10-13H2,1-4H3
InChIKeyQOCDGDNDYOBGFS-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate (CID 103781269) is tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate is CN(CCCNC1CSCc2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate?
The InChIKey is QOCDGDNDYOBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)20(4)11-7-10-19-16-13-23-12-14-8-5-6-9-15(14)16/h5-6,8-9,16,19H,7,10-13H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate?
tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate has a molecular weight of 336.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 103781269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).