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

C12H24N2O2S — CID 107237157

IUPACtert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate
SMILESCC1(C)CSCC(NNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O2S/c1-11(2,3)16-10(15)14-13-9-6-12(4,5)8-17-7-9/h9,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyXRQSDRFIJGFAEK-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.55
Rot. Bonds2

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

tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate (PubChem CID 107237157) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate
PubChem CID107237157
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Nametert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate
SMILESCC1(C)CSCC(NNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O2S/c1-11(2,3)16-10(15)14-13-9-6-12(4,5)8-17-7-9/h9,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyXRQSDRFIJGFAEK-UHFFFAOYSA-N
XLogP2.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
CID 107241721
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107238022
tert-butyl N-[(4,4-dimethylcyclohexyl)amino]carbamate
CID 90065651
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
CID 107247036
5,5-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine
CID 82720584
tert-butyl N-(cyclododecylamino)carbamate
CID 107236860
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257212
2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid
CID 79958155
tert-butyl N-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]carbamate
CID 98052999
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate (CID 107237157) is tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate is CC1(C)CSCC(NNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate?
The InChIKey is XRQSDRFIJGFAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-11(2,3)16-10(15)14-13-9-6-12(4,5)8-17-7-9/h9,13H,6-8H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate?
tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate has a molecular weight of 260.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate is sourced from PubChem (CID 107237157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).