tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate

C14H29N3O2S — CID 102729571

IUPACtert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate
SMILESCN(C(CN)CCNC(=O)OC(C)(C)C)C1CCSC1
InChIInChI=1S/C14H29N3O2S/c1-14(2,3)19-13(18)16-7-5-11(9-15)17(4)12-6-8-20-10-12/h11-12H,5-10,15H2,1-4H3,(H,16,18)
InChIKeyCSONUZIPLKQAIM-UHFFFAOYSA-N
MW303.47 g/mol
LogP1.67
Rot. Bonds6

About tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate

tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate (PubChem CID 102729571) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate
PubChem CID102729571
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC Nametert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate
SMILESCN(C(CN)CCNC(=O)OC(C)(C)C)C1CCSC1
InChIInChI=1S/C14H29N3O2S/c1-14(2,3)19-13(18)16-7-5-11(9-15)17(4)12-6-8-20-10-12/h11-12H,5-10,15H2,1-4H3,(H,16,18)
InChIKeyCSONUZIPLKQAIM-UHFFFAOYSA-N
XLogP1.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-3-[methyl-(1-methylpiperidin-3-yl)amino]butyl]carbamate
CID 102729991
tert-butyl N-[3-amino-2-[cyclopropyl(methyl)amino]propyl]carbamate
CID 102729530
tert-butyl N-[3-amino-2-[cyclobutyl(methyl)amino]propyl]carbamate
CID 102730486
tert-butyl N-[3-amino-2-[methyl-(1-methylpiperidin-4-yl)amino]propyl]carbamate
CID 102729450
tert-butyl N-[3-amino-2-[(4-ethylcyclohexyl)-methylamino]propyl]carbamate
CID 102729795
tert-butyl N-[4-amino-3-[cyclobutylmethyl(ethyl)amino]butyl]carbamate
CID 107397726
tert-butyl N-[4-amino-3-[bis(2-methylpropyl)amino]butyl]carbamate
CID 102729674
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butyl]carbamate
CID 130935352
tert-butyl N-[4-amino-3-[ethyl(2-methoxyethyl)amino]butyl]carbamate
CID 102729785
tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 100661998
tert-butyl N-[4-amino-3-[3-(diethylamino)pyrrolidin-1-yl]butyl]carbamate
CID 102730052
tert-butyl N-[4-amino-3-(3-methylsulfonylthiomorpholin-4-yl)butyl]carbamate
CID 102730289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate (CID 102729571) is tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate is CN(C(CN)CCNC(=O)OC(C)(C)C)C1CCSC1.
What is the InChIKey of tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate?
The InChIKey is CSONUZIPLKQAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-14(2,3)19-13(18)16-7-5-11(9-15)17(4)12-6-8-20-10-12/h11-12H,5-10,15H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate?
tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate has a molecular weight of 303.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[methyl(thiolan-3-yl)amino]butyl]carbamate is sourced from PubChem (CID 102729571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).