S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane

C14H25N3O4S — CID 145400819

IUPACS-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane
SMILESC=CCNC(=O)CNC(=O)CNC(=O)CSC(C)=O.CCC
InChIInChI=1S/C11H17N3O4S.C3H8/c1-3-4-12-9(16)5-13-10(17)6-14-11(18)7-19-8(2)15;1-3-2/h3H,1,4-7H2,2H3,(H,12,16)(H,13,17)(H,14,18);3H2,1-2H3
InChIKeySLIUPYDRXHTPRH-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.22
Rot. Bonds8

About S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane

S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane (PubChem CID 145400819) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane.

Molecular Properties

Compound NameS-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane
PubChem CID145400819
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC NameS-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane
SMILESC=CCNC(=O)CNC(=O)CNC(=O)CSC(C)=O.CCC
InChIInChI=1S/C11H17N3O4S.C3H8/c1-3-4-12-9(16)5-13-10(17)6-14-11(18)7-19-8(2)15;1-3-2/h3H,1,4-7H2,2H3,(H,12,16)(H,13,17)(H,14,18);3H2,1-2H3
InChIKeySLIUPYDRXHTPRH-UHFFFAOYSA-N
XLogP0.22
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane?
The IUPAC name of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane (CID 145400819) is S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane.
What is the SMILES notation for S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane?
The canonical SMILES for S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane is C=CCNC(=O)CNC(=O)CNC(=O)CSC(C)=O.CCC.
What is the InChIKey of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane?
The InChIKey is SLIUPYDRXHTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S.C3H8/c1-3-4-12-9(16)5-13-10(17)6-14-11(18)7-19-8(2)15;1-3-2/h3H,1,4-7H2,2H3,(H,12,16)(H,13,17)(H,14,18);3H2,1-2H3.
What are the key properties of S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane?
S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane has a molecular weight of 331.44 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]ethyl]amino]ethyl] ethanethioate;propane is sourced from PubChem (CID 145400819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).