tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate

C17H34N2O2S — CID 107246624

IUPACtert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNC1CSCCC1(C)C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O2S/c1-13(11-19(7)15(20)21-16(2,3)4)10-18-14-12-22-9-8-17(14,5)6/h13-14,18H,8-12H2,1-7H3
InChIKeyAWCRLWVEWRVZMB-UHFFFAOYSA-N
MW330.54 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 107246624) has the molecular formula C17H34N2O2S and a molecular weight of 330.54 g/mol. Its IUPAC name is tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID107246624
Molecular FormulaC17H34N2O2S
Molecular Weight330.54 g/mol
Exact Mass330.23
IUPAC Nametert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNC1CSCCC1(C)C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O2S/c1-13(11-19(7)15(20)21-16(2,3)4)10-18-14-12-22-9-8-17(14,5)6/h13-14,18H,8-12H2,1-7H3
InChIKeyAWCRLWVEWRVZMB-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate
CID 107241345
tert-butyl N-methyl-N-[2-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]propyl]carbamate
CID 103748342
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256920
tert-butyl N-[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-2-methylpropyl]-N-methylcarbamate
CID 107246753
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-[(2R)-3-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 95620438
tert-butyl N-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-methylpropyl]-N-methylcarbamate
CID 107246781
3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol
CID 106114383
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-methyl-N-[2-methyl-3-(oxolan-3-ylmethylamino)propyl]carbamate
CID 103897090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate (CID 107246624) is tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate is CC(CNC1CSCCC1(C)C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is AWCRLWVEWRVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2S/c1-13(11-19(7)15(20)21-16(2,3)4)10-18-14-12-22-9-8-17(14,5)6/h13-14,18H,8-12H2,1-7H3.
What are the key properties of tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 330.54 g/mol, XLogP of 3.61, 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-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 107246624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).