tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate

C15H30N2O2S — CID 102672059

IUPACtert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
SMILESCCN(CCCNC1CCSC1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-6-17(14(18)19-15(3,4)5)10-7-9-16-13-8-11-20-12(13)2/h12-13,16H,6-11H2,1-5H3
InChIKeyKLLOBOYHUYLBOL-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.12
Rot. Bonds6

About tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate

tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate (PubChem CID 102672059) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
PubChem CID102672059
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
SMILESCCN(CCCNC1CCSC1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-6-17(14(18)19-15(3,4)5)10-7-9-16-13-8-11-20-12(13)2/h12-13,16H,6-11H2,1-5H3
InChIKeyKLLOBOYHUYLBOL-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-ethyl-N-[3-[(2-methylcyclohexyl)amino]propyl]carbamate
CID 107242659
tert-butyl N-cyclopropyl-N-[2-[(2-methylthiolan-3-yl)amino]ethyl]carbamate
CID 102672001
N',N'-diethyl-N-(2-methylthiolan-3-yl)propane-1,3-diamine
CID 102672813
tert-butyl N-ethyl-N-[3-[(4-propylcyclohexyl)amino]propyl]carbamate
CID 107242772
tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate
CID 107246381
tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate
CID 107242640
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
CID 107242675
N',N'-dimethyl-N-(2-methylthiolan-3-yl)butane-1,4-diamine
CID 102671776
tert-butyl N-[2-[(2,6-dimethyloxan-4-yl)amino]ethyl]-N-ethylcarbamate
CID 103920837
tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
CID 102672140
tert-butyl N-ethyl-N-[3-[(3-methyloxetan-3-yl)methylamino]propyl]carbamate
CID 107242741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate (CID 102672059) is tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate is CCN(CCCNC1CCSC1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate?
The InChIKey is KLLOBOYHUYLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-6-17(14(18)19-15(3,4)5)10-7-9-16-13-8-11-20-12(13)2/h12-13,16H,6-11H2,1-5H3.
What are the key properties of tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate?
tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate has a molecular weight of 302.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate is sourced from PubChem (CID 102672059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).