ethyl 4-(propan-2-ylcarbamothioylamino)butanoate

C10H20N2O2S — CID 115570147

IUPACethyl 4-(propan-2-ylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC(C)C
InChIInChI=1S/C10H20N2O2S/c1-4-14-9(13)6-5-7-11-10(15)12-8(2)3/h8H,4-7H2,1-3H3,(H2,11,12,15)
InChIKeyXFBAOYFHXJJSGY-UHFFFAOYSA-N
MW232.35 g/mol
LogP1.20
Rot. Bonds6

About ethyl 4-(propan-2-ylcarbamothioylamino)butanoate

ethyl 4-(propan-2-ylcarbamothioylamino)butanoate (PubChem CID 115570147) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is ethyl 4-(propan-2-ylcarbamothioylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(propan-2-ylcarbamothioylamino)butanoate
PubChem CID115570147
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Nameethyl 4-(propan-2-ylcarbamothioylamino)butanoate
SMILESCCOC(=O)CCCNC(=S)NC(C)C
InChIInChI=1S/C10H20N2O2S/c1-4-14-9(13)6-5-7-11-10(15)12-8(2)3/h8H,4-7H2,1-3H3,(H2,11,12,15)
InChIKeyXFBAOYFHXJJSGY-UHFFFAOYSA-N
XLogP1.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.20
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-(propan-2-ylcarbamothioylamino)butanoate?
The IUPAC name of ethyl 4-(propan-2-ylcarbamothioylamino)butanoate (CID 115570147) is ethyl 4-(propan-2-ylcarbamothioylamino)butanoate.
What is the SMILES notation for ethyl 4-(propan-2-ylcarbamothioylamino)butanoate?
The canonical SMILES for ethyl 4-(propan-2-ylcarbamothioylamino)butanoate is CCOC(=O)CCCNC(=S)NC(C)C.
What is the InChIKey of ethyl 4-(propan-2-ylcarbamothioylamino)butanoate?
The InChIKey is XFBAOYFHXJJSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-4-14-9(13)6-5-7-11-10(15)12-8(2)3/h8H,4-7H2,1-3H3,(H2,11,12,15).
What are the key properties of ethyl 4-(propan-2-ylcarbamothioylamino)butanoate?
ethyl 4-(propan-2-ylcarbamothioylamino)butanoate has a molecular weight of 232.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propan-2-ylcarbamothioylamino)butanoate is sourced from PubChem (CID 115570147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).