S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate

C14H29N3O2S — CID 23446417

IUPACS-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC(C)C)C(=O)NCCN(C)C
InChIInChI=1S/C14H29N3O2S/c1-12(2)6-8-17(10-11-20-13(3)18)14(19)15-7-9-16(4)5/h12H,6-11H2,1-5H3,(H,15,19)
InChIKeyGPDXDYJTYCWVMJ-UHFFFAOYSA-N
MW303.47 g/mol
LogP1.89
Rot. Bonds9

About S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate

S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate (PubChem CID 23446417) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
PubChem CID23446417
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC NameS-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC(C)C)C(=O)NCCN(C)C
InChIInChI=1S/C14H29N3O2S/c1-12(2)6-8-17(10-11-20-13(3)18)14(19)15-7-9-16(4)5/h12H,6-11H2,1-5H3,(H,15,19)
InChIKeyGPDXDYJTYCWVMJ-UHFFFAOYSA-N
XLogP1.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate (CID 23446417) is S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCC(C)C)C(=O)NCCN(C)C.
What is the InChIKey of S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
The InChIKey is GPDXDYJTYCWVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-12(2)6-8-17(10-11-20-13(3)18)14(19)15-7-9-16(4)5/h12H,6-11H2,1-5H3,(H,15,19).
What are the key properties of S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate has a molecular weight of 303.47 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 23446417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).