tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate

C16H32N2O2S2 — CID 107446153

IUPACtert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNCC1CSCCS1)C(C)(C)C
InChIInChI=1S/C16H32N2O2S2/c1-15(2,3)18(14(19)20-16(4,5)6)8-7-17-11-13-12-21-9-10-22-13/h13,17H,7-12H2,1-6H3
InChIKeyUTYLETOLIKFINQ-UHFFFAOYSA-N
MW348.58 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate

tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate (PubChem CID 107446153) has the molecular formula C16H32N2O2S2 and a molecular weight of 348.58 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate
PubChem CID107446153
Molecular FormulaC16H32N2O2S2
Molecular Weight348.58 g/mol
Exact Mass348.19
IUPAC Nametert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNCC1CSCCS1)C(C)(C)C
InChIInChI=1S/C16H32N2O2S2/c1-15(2,3)18(14(19)20-16(4,5)6)8-7-17-11-13-12-21-9-10-22-13/h13,17H,7-12H2,1-6H3
InChIKeyUTYLETOLIKFINQ-UHFFFAOYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-tert-butyl-N-[2-(cyclopropylmethylamino)ethyl]carbamate
CID 107444454
tert-butyl N-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]carbamate
CID 107444446
tert-butyl N-tert-butyl-N-[2-(2-methoxypropylamino)ethyl]carbamate
CID 107446261
tert-butyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 107444428
tert-butyl N-tert-butyl-N-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]carbamate
CID 107446284
tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate
CID 107445309
tert-butyl N-tert-butyl-N-[2-(2-methylsulfonylethylamino)ethyl]carbamate
CID 107445324
tert-butyl N-tert-butyl-N-[2-[(2-hydroxy-3-methoxypropyl)amino]ethyl]carbamate
CID 107445688
tert-butyl N-tert-butyl-N-[2-[(4-hydroxy-2-methylbutyl)amino]ethyl]carbamate
CID 107445802
tert-butyl N-tert-butyl-N-[2-(methoxyamino)ethyl]carbamate
CID 107445980
tert-butyl N-tert-butyl-N-[2-[(3-methyloxetan-3-yl)methylamino]ethyl]carbamate
CID 107445850
tert-butyl N-tert-butyl-N-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]ethyl]carbamate
CID 107445831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate (CID 107446153) is tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate is CC(C)(C)OC(=O)N(CCNCC1CSCCS1)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate?
The InChIKey is UTYLETOLIKFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S2/c1-15(2,3)18(14(19)20-16(4,5)6)8-7-17-11-13-12-21-9-10-22-13/h13,17H,7-12H2,1-6H3.
What are the key properties of tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate?
tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate has a molecular weight of 348.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 107446153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).