O-octadecyl N-(2-methylsulfanylethyl)carbamothioate

C22H45NOS2 — CID 59187696

IUPACO-octadecyl N-(2-methylsulfanylethyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)NCCSC
InChIInChI=1S/C22H45NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(25)23-19-21-26-2/h3-21H2,1-2H3,(H,23,25)
InChIKeyZXLFYYKHUFKHFI-UHFFFAOYSA-N
MW403.74 g/mol
LogP7.50
Rot. Bonds20

About O-octadecyl N-(2-methylsulfanylethyl)carbamothioate

O-octadecyl N-(2-methylsulfanylethyl)carbamothioate (PubChem CID 59187696) has the molecular formula C22H45NOS2 and a molecular weight of 403.74 g/mol. Its IUPAC name is O-octadecyl N-(2-methylsulfanylethyl)carbamothioate.

Molecular Properties

Compound NameO-octadecyl N-(2-methylsulfanylethyl)carbamothioate
PubChem CID59187696
Molecular FormulaC22H45NOS2
Molecular Weight403.74 g/mol
Exact Mass403.29
IUPAC NameO-octadecyl N-(2-methylsulfanylethyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)NCCSC
InChIInChI=1S/C22H45NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(25)23-19-21-26-2/h3-21H2,1-2H3,(H,23,25)
InChIKeyZXLFYYKHUFKHFI-UHFFFAOYSA-N
XLogP7.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-dodecyl N-butylcarbamothioate
CID 3004093
O-butyl N-octylcarbamothioate
CID 3037485
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
O-undecyl N-methylcarbamothioate
CID 3037483
O-heptyl N-methylcarbamothioate
CID 122425095
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
O-methyl N-octadecylcarbamothioate
CID 3568843
CID 87972145
CID 87972145
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663

Frequently Asked Questions

What is the IUPAC name of O-octadecyl N-(2-methylsulfanylethyl)carbamothioate?
The IUPAC name of O-octadecyl N-(2-methylsulfanylethyl)carbamothioate (CID 59187696) is O-octadecyl N-(2-methylsulfanylethyl)carbamothioate.
What is the SMILES notation for O-octadecyl N-(2-methylsulfanylethyl)carbamothioate?
The canonical SMILES for O-octadecyl N-(2-methylsulfanylethyl)carbamothioate is CCCCCCCCCCCCCCCCCCOC(=S)NCCSC.
What is the InChIKey of O-octadecyl N-(2-methylsulfanylethyl)carbamothioate?
The InChIKey is ZXLFYYKHUFKHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(25)23-19-21-26-2/h3-21H2,1-2H3,(H,23,25).
What are the key properties of O-octadecyl N-(2-methylsulfanylethyl)carbamothioate?
O-octadecyl N-(2-methylsulfanylethyl)carbamothioate has a molecular weight of 403.74 g/mol, XLogP of 7.50, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-octadecyl N-(2-methylsulfanylethyl)carbamothioate is sourced from PubChem (CID 59187696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).