ethyl 4-(methylcarbamothioylamino)butanoate

C8H16N2O2S — CID 115570143

IUPACethyl 4-(methylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC
InChIInChI=1S/C8H16N2O2S/c1-3-12-7(11)5-4-6-10-8(13)9-2/h3-6H2,1-2H3,(H2,9,10,13)
InChIKeyFUDJZBQEXBXJAM-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.42
Rot. Bonds5

About ethyl 4-(methylcarbamothioylamino)butanoate

ethyl 4-(methylcarbamothioylamino)butanoate (PubChem CID 115570143) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 4-(methylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(methylcarbamothioylamino)butanoate
PubChem CID115570143
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Nameethyl 4-(methylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC
InChIInChI=1S/C8H16N2O2S/c1-3-12-7(11)5-4-6-10-8(13)9-2/h3-6H2,1-2H3,(H2,9,10,13)
InChIKeyFUDJZBQEXBXJAM-UHFFFAOYSA-N
XLogP0.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(methylcarbamothioylamino)butanoate (CID 115570143) is ethyl 4-(methylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(methylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(methylcarbamothioylamino)butanoate is CCOC(=O)CCCNC(=S)NC.
What is the InChIKey of ethyl 4-(methylcarbamothioylamino)butanoate?
The InChIKey is FUDJZBQEXBXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-3-12-7(11)5-4-6-10-8(13)9-2/h3-6H2,1-2H3,(H2,9,10,13).
What are the key properties of ethyl 4-(methylcarbamothioylamino)butanoate?
ethyl 4-(methylcarbamothioylamino)butanoate has a molecular weight of 204.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methylcarbamothioylamino)butanoate is sourced from PubChem (CID 115570143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).