ethyl 2-(carbamothioylamino)propanoate

C6H12N2O2S — CID 61498979

IUPACethyl 2-(carbamothioylamino)propanoate
SMILESCCOC(=O)C(C)NC(N)=S
InChIInChI=1S/C6H12N2O2S/c1-3-10-5(9)4(2)8-6(7)11/h4H,3H2,1-2H3,(H3,7,8,11)
InChIKeyBWFZOELBTUTJCT-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.23
Rot. Bonds3

About ethyl 2-(carbamothioylamino)propanoate

ethyl 2-(carbamothioylamino)propanoate (PubChem CID 61498979) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 2-(carbamothioylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(carbamothioylamino)propanoate
PubChem CID61498979
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Nameethyl 2-(carbamothioylamino)propanoate
SMILESCCOC(=O)C(C)NC(N)=S
InChIInChI=1S/C6H12N2O2S/c1-3-10-5(9)4(2)8-6(7)11/h4H,3H2,1-2H3,(H3,7,8,11)
InChIKeyBWFZOELBTUTJCT-UHFFFAOYSA-N
XLogP-0.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.23
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-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl (2S)-2-acetamidopropanoate
CID 11805045
2-(carbamothioylamino)-N-propylpropanamide
CID 61476796
tert-butyl 2-(carbamothioylamino)propanoate
CID 141124888
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
ethyl 2-(fluoroamino)propanoate
CID 89108988
ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(carbamothioylamino)propanoate?
The IUPAC name of ethyl 2-(carbamothioylamino)propanoate (CID 61498979) is ethyl 2-(carbamothioylamino)propanoate.
What is the SMILES notation for ethyl 2-(carbamothioylamino)propanoate?
The canonical SMILES for ethyl 2-(carbamothioylamino)propanoate is CCOC(=O)C(C)NC(N)=S.
What is the InChIKey of ethyl 2-(carbamothioylamino)propanoate?
The InChIKey is BWFZOELBTUTJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-3-10-5(9)4(2)8-6(7)11/h4H,3H2,1-2H3,(H3,7,8,11).
What are the key properties of ethyl 2-(carbamothioylamino)propanoate?
ethyl 2-(carbamothioylamino)propanoate has a molecular weight of 176.24 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(carbamothioylamino)propanoate is sourced from PubChem (CID 61498979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).