tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate

C17H34N2O3S — CID 107256920

IUPACtert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(CCNC1CSCCC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3S/c1-16(2,3)22-15(20)19(10-11-21-6)9-8-18-14-13-23-12-7-17(14,4)5/h14,18H,7-13H2,1-6H3
InChIKeyXSSTUPLTNDYWCD-UHFFFAOYSA-N
MW346.54 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 107256920) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
PubChem CID107256920
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(CCNC1CSCCC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3S/c1-16(2,3)22-15(20)19(10-11-21-6)9-8-18-14-13-23-12-7-17(14,4)5/h14,18H,7-13H2,1-6H3
InChIKeyXSSTUPLTNDYWCD-UHFFFAOYSA-N
XLogP2.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate
CID 107241345
tert-butyl N-[2-[(2,2-dimethylcyclopentyl)amino]ethyl]-N-propylcarbamate
CID 107246107
tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate
CID 107246624
tert-butyl N-(2-methoxyethyl)-N-[2-[(1-oxothian-4-yl)amino]ethyl]carbamate
CID 107256930
tert-butyl N-(2-methoxyethyl)-N-[2-[(2-methyloxolan-3-yl)amino]ethyl]carbamate
CID 103906269
tert-butyl N-[2-[(2,5-dimethylcyclohexyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256973
tert-butyl N-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256998
N-but-3-ynyl-4,4-dimethylthian-3-amine
CID 79948373
tert-butyl N-(2-hydroxypropyl)-N-[2-(thiolan-3-ylamino)ethyl]carbamate
CID 107257189
tert-butyl N-(2-methoxyethyl)-N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 103906265
tert-butyl N-[2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 75396673
tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate (CID 107256920) is tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate is COCCN(CCNC1CSCCC1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is XSSTUPLTNDYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3S/c1-16(2,3)22-15(20)19(10-11-21-6)9-8-18-14-13-23-12-7-17(14,4)5/h14,18H,7-13H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 346.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 107256920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).