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

C14H28N2O2S — CID 107241345

IUPACtert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CSCCC1(C)C
InChIInChI=1S/C14H28N2O2S/c1-13(2,3)18-12(17)16-8-7-15-11-10-19-9-6-14(11,4)5/h11,15H,6-10H2,1-5H3,(H,16,17)
InChIKeyWTTRBSKMXUIOLS-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.63
Rot. Bonds4

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

tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate (PubChem CID 107241345) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate
PubChem CID107241345
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Nametert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CSCCC1(C)C
InChIInChI=1S/C14H28N2O2S/c1-13(2,3)18-12(17)16-8-7-15-11-10-19-9-6-14(11,4)5/h11,15H,6-10H2,1-5H3,(H,16,17)
InChIKeyWTTRBSKMXUIOLS-UHFFFAOYSA-N
XLogP2.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256920
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107237709
tert-butyl N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropyl]-N-methylcarbamate
CID 107246624
2-[(4,4-dimethylthian-3-yl)amino]-2-methylpropanamide
CID 79948277
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]carbamate
CID 107241432
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-[3-[(2,2-dimethylcyclopropyl)amino]-3-oxopropyl]carbamate
CID 61217502
tert-butyl N-(2-thiomorpholin-3-ylethyl)carbamate
CID 82384209
tert-butyl N-[3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]propyl]carbamate
CID 115976671
tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244803
tert-butyl N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103653351
tert-butyl N-[2-[[(1R,2R)-2-hydroxycyclobutyl]amino]ethyl]carbamate
CID 130649334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate (CID 107241345) is tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1CSCCC1(C)C.
What is the InChIKey of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate?
The InChIKey is WTTRBSKMXUIOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-13(2,3)18-12(17)16-8-7-15-11-10-19-9-6-14(11,4)5/h11,15H,6-10H2,1-5H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate has a molecular weight of 288.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]ethyl]carbamate is sourced from PubChem (CID 107241345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).