S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate

C18H35N3OS — CID 142022164

IUPACS-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate
SMILESC=C(NCCN(C)C)N(CCSC(C)=O)CCC1CCCCC1
InChIInChI=1S/C18H35N3OS/c1-16(19-11-13-20(3)4)21(14-15-23-17(2)22)12-10-18-8-6-5-7-9-18/h18-19H,1,5-15H2,2-4H3
InChIKeyZMXWFQKDJUVHMP-UHFFFAOYSA-N
MW341.57 g/mol
LogP3.16
Rot. Bonds11

About S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate

S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate (PubChem CID 142022164) has the molecular formula C18H35N3OS and a molecular weight of 341.57 g/mol. Its IUPAC name is S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate
PubChem CID142022164
Molecular FormulaC18H35N3OS
Molecular Weight341.57 g/mol
Exact Mass341.25
IUPAC NameS-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate
SMILESC=C(NCCN(C)C)N(CCSC(C)=O)CCC1CCCCC1
InChIInChI=1S/C18H35N3OS/c1-16(19-11-13-20(3)4)21(14-15-23-17(2)22)12-10-18-8-6-5-7-9-18/h18-19H,1,5-15H2,2-4H3
InChIKeyZMXWFQKDJUVHMP-UHFFFAOYSA-N
XLogP3.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
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]ethenyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate (CID 142022164) is S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate is C=C(NCCN(C)C)N(CCSC(C)=O)CCC1CCCCC1.
What is the InChIKey of S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate?
The InChIKey is ZMXWFQKDJUVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3OS/c1-16(19-11-13-20(3)4)21(14-15-23-17(2)22)12-10-18-8-6-5-7-9-18/h18-19H,1,5-15H2,2-4H3.
What are the key properties of S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate?
S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate has a molecular weight of 341.57 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 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]ethenyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 142022164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).