tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate

C13H24N2O3S — CID 115599752

IUPACtert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCSCC1
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)18-12(17)14-7-4-11(16)15-10-5-8-19-9-6-10/h10H,4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyLDHMTSHLQSYQGR-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate

tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate (PubChem CID 115599752) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate
PubChem CID115599752
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nametert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCSCC1
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)18-12(17)14-7-4-11(16)15-10-5-8-19-9-6-10/h10H,4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyLDHMTSHLQSYQGR-UHFFFAOYSA-N
XLogP1.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707567
tert-butyl N-[3-[(1-cyclobutylpiperidin-4-yl)amino]-3-oxopropyl]carbamate
CID 122152143
tert-butyl N-[3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558938
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548224
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919724
tert-butyl N-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]propyl]carbamate
CID 103390326
tert-butyl N-[3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919722
tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919770
tert-butyl N-[3-[(2,2-dimethylcyclopropyl)amino]-3-oxopropyl]carbamate
CID 61217502
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate (CID 115599752) is tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCSCC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate?
The InChIKey is LDHMTSHLQSYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-13(2,3)18-12(17)14-7-4-11(16)15-10-5-8-19-9-6-10/h10H,4-9H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate?
tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate has a molecular weight of 288.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate is sourced from PubChem (CID 115599752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).