tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate

C17H26N2O2S — CID 103780632

IUPACtert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate
SMILESCN(CCNC1CSCc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19(4)10-9-18-15-12-22-11-13-7-5-6-8-14(13)15/h5-8,15,18H,9-12H2,1-4H3
InChIKeyNFICJELCSHIORS-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate (PubChem CID 103780632) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate
PubChem CID103780632
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate
SMILESCN(CCNC1CSCc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19(4)10-9-18-15-12-22-11-13-7-5-6-8-14(13)15/h5-8,15,18H,9-12H2,1-4H3
InChIKeyNFICJELCSHIORS-UHFFFAOYSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
CID 103781269
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
tert-butyl N-[2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
CID 107682749
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-methylcarbamate
CID 107245083
tert-butyl N-[2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
CID 107245207
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
CID 103917224
tert-butyl N-[2-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
CID 103780562
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769959
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate (CID 103780632) is tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate is CN(CCNC1CSCc2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate?
The InChIKey is NFICJELCSHIORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19(4)10-9-18-15-12-22-11-13-7-5-6-8-14(13)15/h5-8,15,18H,9-12H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate has a molecular weight of 322.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 103780632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).