tert-butyl 2-(carbamothioylamino)propanoate

C8H16N2O2S — CID 141124888

IUPACtert-butyl 2-(carbamothioylamino)propanoate
SMILESCC(NC(N)=S)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16N2O2S/c1-5(10-7(9)13)6(11)12-8(2,3)4/h5H,1-4H3,(H3,9,10,13)
InChIKeyFQUNDOOFIWHATJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.55
Rot. Bonds2

About tert-butyl 2-(carbamothioylamino)propanoate

tert-butyl 2-(carbamothioylamino)propanoate (PubChem CID 141124888) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is tert-butyl 2-(carbamothioylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(carbamothioylamino)propanoate
PubChem CID141124888
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Nametert-butyl 2-(carbamothioylamino)propanoate
SMILESCC(NC(N)=S)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16N2O2S/c1-5(10-7(9)13)6(11)12-8(2,3)4/h5H,1-4H3,(H3,9,10,13)
InChIKeyFQUNDOOFIWHATJ-UHFFFAOYSA-N
XLogP0.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698
tert-butyl (2R)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]propanoate
CID 103310505
tert-butyl 2-(methoxyamino)propanoate
CID 64688772
tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(carbamothioylamino)propanoate?
The IUPAC name of tert-butyl 2-(carbamothioylamino)propanoate (CID 141124888) is tert-butyl 2-(carbamothioylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(carbamothioylamino)propanoate?
The canonical SMILES for tert-butyl 2-(carbamothioylamino)propanoate is CC(NC(N)=S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(carbamothioylamino)propanoate?
The InChIKey is FQUNDOOFIWHATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-5(10-7(9)13)6(11)12-8(2,3)4/h5H,1-4H3,(H3,9,10,13).
What are the key properties of tert-butyl 2-(carbamothioylamino)propanoate?
tert-butyl 2-(carbamothioylamino)propanoate has a molecular weight of 204.29 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(carbamothioylamino)propanoate is sourced from PubChem (CID 141124888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).