tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate

C11H22N2O2S — CID 130671790

IUPACtert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate
SMILESCC(CNC1CSC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-8(5-12-9-6-16-7-9)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyNHDCOMFGOMBLJA-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate

tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate (PubChem CID 130671790) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate
PubChem CID130671790
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate
SMILESCC(CNC1CSC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-8(5-12-9-6-16-7-9)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyNHDCOMFGOMBLJA-UHFFFAOYSA-N
XLogP1.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
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tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755
tert-butyl N-[1-[(2-propyloxan-4-yl)amino]propan-2-yl]carbamate
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tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
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tert-butyl N-[1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]propan-2-yl]carbamate
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tert-butyl N-[1-[[3-(4-fluorophenyl)cyclobutyl]amino]propan-2-yl]carbamate
CID 107247467
tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate
CID 103872279
tert-butyl N-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-ylamino]propan-2-yl]carbamate
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tert-butyl N-[1-(butan-2-ylamino)propan-2-yl]carbamate
CID 107247367
tert-butyl N-[4-(azetidin-3-ylamino)butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate (CID 130671790) is tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate is CC(CNC1CSC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate?
The InChIKey is NHDCOMFGOMBLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-8(5-12-9-6-16-7-9)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate?
tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate has a molecular weight of 246.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 130671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).