S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

C20H38N4O3S — CID 22723283

IUPACS-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC1CCCCC1)C(=O)NC(C)C(=O)NCCN(C)C
InChIInChI=1S/C20H38N4O3S/c1-16(19(26)21-11-13-23(3)4)22-20(27)24(14-15-28-17(2)25)12-10-18-8-6-5-7-9-18/h16,18H,5-15H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyWUSZZLJYKZSPFL-UHFFFAOYSA-N
MW414.62 g/mol
LogP2.31
Rot. Bonds11

About S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 22723283) has the molecular formula C20H38N4O3S and a molecular weight of 414.62 g/mol. Its IUPAC name is S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID22723283
Molecular FormulaC20H38N4O3S
Molecular Weight414.62 g/mol
Exact Mass414.27
IUPAC NameS-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC1CCCCC1)C(=O)NC(C)C(=O)NCCN(C)C
InChIInChI=1S/C20H38N4O3S/c1-16(19(26)21-11-13-23(3)4)22-20(27)24(14-15-28-17(2)25)12-10-18-8-6-5-7-9-18/h16,18H,5-15H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyWUSZZLJYKZSPFL-UHFFFAOYSA-N
XLogP2.31
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (CID 22723283) is S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCC1CCCCC1)C(=O)NC(C)C(=O)NCCN(C)C.
What is the InChIKey of S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is WUSZZLJYKZSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3S/c1-16(19(26)21-11-13-23(3)4)22-20(27)24(14-15-28-17(2)25)12-10-18-8-6-5-7-9-18/h16,18H,5-15H2,1-4H3,(H,21,26)(H,22,27).
What are the key properties of S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 414.62 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 22723283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).