tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate

C17H34N2O3S — CID 107257212

IUPACtert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNC1CSCC(C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3S/c1-13(20)10-19(15(21)22-16(2,3)4)8-7-18-14-9-17(5,6)12-23-11-14/h13-14,18,20H,7-12H2,1-6H3
InChIKeyBWNGAPPSLQVISO-UHFFFAOYSA-N
MW346.54 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate

tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate (PubChem CID 107257212) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate
PubChem CID107257212
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNC1CSCC(C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3S/c1-13(20)10-19(15(21)22-16(2,3)4)8-7-18-14-9-17(5,6)12-23-11-14/h13-14,18,20H,7-12H2,1-6H3
InChIKeyBWNGAPPSLQVISO-UHFFFAOYSA-N
XLogP2.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-hydroxypropyl)-N-[2-(thiolan-3-ylamino)ethyl]carbamate
CID 107257189
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257285
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxetan-3-ylamino)ethyl]carbamate
CID 107257085
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
CID 107247036
tert-butyl N-(2-hydroxypropyl)-N-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]carbamate
CID 107257034
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
tert-butyl N-ethyl-N-[2-[(3,3,5-trimethylcyclohexyl)amino]ethyl]carbamate
CID 107245391
tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257160
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257185
tert-butyl N-(2-hydroxypropyl)-N-[2-[(3-methoxy-2-methylpropyl)amino]ethyl]carbamate
CID 107257320
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107238022
tert-butyl N-(2-aminoethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate (CID 107257212) is tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate is CC(O)CN(CCNC1CSCC(C)(C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate?
The InChIKey is BWNGAPPSLQVISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3S/c1-13(20)10-19(15(21)22-16(2,3)4)8-7-18-14-9-17(5,6)12-23-11-14/h13-14,18,20H,7-12H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate?
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate has a molecular weight of 346.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate is sourced from PubChem (CID 107257212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).