tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate

C11H22N2O2S — CID 84803204

IUPACtert-butyl N-[(3-aminothian-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(N)CCCSC1
InChIInChI=1S/C11H22N2O2S/c1-10(2,3)15-9(14)13-7-11(12)5-4-6-16-8-11/h4-8,12H2,1-3H3,(H,13,14)
InChIKeySTCOYLAIOPQZIP-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate

tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate (PubChem CID 84803204) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminothian-3-yl)methyl]carbamate
PubChem CID84803204
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[(3-aminothian-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(N)CCCSC1
InChIInChI=1S/C11H22N2O2S/c1-10(2,3)15-9(14)13-7-11(12)5-4-6-16-8-11/h4-8,12H2,1-3H3,(H,13,14)
InChIKeySTCOYLAIOPQZIP-UHFFFAOYSA-N
XLogP1.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(8-amino-1,4-dioxaspiro[4.5]decan-8-yl)methyl]carbamate
CID 146152334
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-[[1-(thiolan-3-ylmethylamino)cyclopentyl]methyl]carbamate
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tert-butyl N-[3-(aminomethyl)thiolan-3-yl]carbamate
CID 84795643
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
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tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
tert-butyl (3R)-3-aminothiolane-3-carboxylate
CID 124868145
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-(2,3-diamino-2-methylpropyl)carbamate
CID 170622454
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate (CID 84803204) is tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(N)CCCSC1.
What is the InChIKey of tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate?
The InChIKey is STCOYLAIOPQZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10(2,3)15-9(14)13-7-11(12)5-4-6-16-8-11/h4-8,12H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate?
tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate has a molecular weight of 246.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate is sourced from PubChem (CID 84803204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).