S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate

C20H36N2O4S2 — CID 132564012

IUPACS-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)SCCOCCOCCSC(=O)NC1CCCCC1
InChIInChI=1S/C20H36N2O4S2/c23-19(21-17-7-3-1-4-8-17)27-15-13-25-11-12-26-14-16-28-20(24)22-18-9-5-2-6-10-18/h17-18H,1-16H2,(H,21,23)(H,22,24)
InChIKeyLOKONUSKSCNIDX-UHFFFAOYSA-N
MW432.65 g/mol
LogP4.57
Rot. Bonds11

About S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate

S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate (PubChem CID 132564012) has the molecular formula C20H36N2O4S2 and a molecular weight of 432.65 g/mol. Its IUPAC name is S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate
PubChem CID132564012
Molecular FormulaC20H36N2O4S2
Molecular Weight432.65 g/mol
Exact Mass432.21
IUPAC NameS-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)SCCOCCOCCSC(=O)NC1CCCCC1
InChIInChI=1S/C20H36N2O4S2/c23-19(21-17-7-3-1-4-8-17)27-15-13-25-11-12-26-14-16-28-20(24)22-18-9-5-2-6-10-18/h17-18H,1-16H2,(H,21,23)(H,22,24)
InChIKeyLOKONUSKSCNIDX-UHFFFAOYSA-N
XLogP4.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium
CID 130335476
2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 121315186
S-methyl N-cyclohexylcarbamothioate
CID 3710575
1-cyclododecyl-3-(2-methoxyethoxymethyl)urea
CID 108894366
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
N'-cyclohexyl-N-[2-(2-hydroxyethoxy)ethyl]oxamide
CID 108504381
1-[2-(2-chloroethoxy)ethyl]-3-cyclohexylurea
CID 12683643
N-cyclohexyl-2-[4-(2-methoxyethoxy)butylamino]propanamide
CID 115600082
1-cyclopentyl-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 62367717
1-cyclobutyl-3-cyclohexylurea
CID 17217147
methyl N-cyclohexadecylcarbamate
CID 131977131
2-aminoethyl N-cyclohexylcarbamate;molecular hydrogen
CID 159671742

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate?
The IUPAC name of S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate (CID 132564012) is S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate.
What is the SMILES notation for S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate?
The canonical SMILES for S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate is O=C(NC1CCCCC1)SCCOCCOCCSC(=O)NC1CCCCC1.
What is the InChIKey of S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate?
The InChIKey is LOKONUSKSCNIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4S2/c23-19(21-17-7-3-1-4-8-17)27-15-13-25-11-12-26-14-16-28-20(24)22-18-9-5-2-6-10-18/h17-18H,1-16H2,(H,21,23)(H,22,24).
What are the key properties of S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate?
S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate has a molecular weight of 432.65 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate is sourced from PubChem (CID 132564012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).