tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate

C18H34N2O2S — CID 107241721

IUPACtert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
SMILESCC1(C)CSCC(NC2CCC(NC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H34N2O2S/c1-17(2,3)22-16(21)20-14-8-6-13(7-9-14)19-15-10-18(4,5)12-23-11-15/h13-15,19H,6-12H2,1-5H3,(H,20,21)
InChIKeyALFREXADJKWYSC-UHFFFAOYSA-N
MW342.55 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate (PubChem CID 107241721) has the molecular formula C18H34N2O2S and a molecular weight of 342.55 g/mol. Its IUPAC name is tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
PubChem CID107241721
Molecular FormulaC18H34N2O2S
Molecular Weight342.55 g/mol
Exact Mass342.23
IUPAC Nametert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
SMILESCC1(C)CSCC(NC2CCC(NC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H34N2O2S/c1-17(2,3)22-16(21)20-14-8-6-13(7-9-14)19-15-10-18(4,5)12-23-11-15/h13-15,19H,6-12H2,1-5H3,(H,20,21)
InChIKeyALFREXADJKWYSC-UHFFFAOYSA-N
XLogP3.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107238022
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate
CID 107237157
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
CID 107247036
tert-butyl N-[4-[(2,2-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103738428
tert-butyl N-[3,3-dimethyl-5-(oxan-4-ylamino)cyclohexyl]carbamate
CID 167781892
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
tert-butyl N-[3-[(2,2-dimethylcyclopropyl)amino]cyclopentyl]carbamate
CID 79462888
tert-butyl N-[4-[(3-methoxycyclopentyl)amino]cyclohexyl]carbamate
CID 103082835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate (CID 107241721) is tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate is CC1(C)CSCC(NC2CCC(NC(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate?
The InChIKey is ALFREXADJKWYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2S/c1-17(2,3)22-16(21)20-14-8-6-13(7-9-14)19-15-10-18(4,5)12-23-11-15/h13-15,19H,6-12H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate has a molecular weight of 342.55 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 107241721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).