S-octadecyl N-butylcarbamothioate

C23H47NOS — CID 58663802

IUPACS-octadecyl N-butylcarbamothioate
SMILESCCCCCCCCCCCCCCCCCCSC(=O)NCCCC
InChIInChI=1S/C23H47NOS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23(25)24-21-6-4-2/h3-22H2,1-2H3,(H,24,25)
InChIKeyGWHIRRYZNFEIKZ-UHFFFAOYSA-N
MW385.70 g/mol
LogP8.49
Rot. Bonds20

About S-octadecyl N-butylcarbamothioate

S-octadecyl N-butylcarbamothioate (PubChem CID 58663802) has the molecular formula C23H47NOS and a molecular weight of 385.70 g/mol. Its IUPAC name is S-octadecyl N-butylcarbamothioate.

Molecular Properties

Compound NameS-octadecyl N-butylcarbamothioate
PubChem CID58663802
Molecular FormulaC23H47NOS
Molecular Weight385.70 g/mol
Exact Mass385.34
IUPAC NameS-octadecyl N-butylcarbamothioate
SMILESCCCCCCCCCCCCCCCCCCSC(=O)NCCCC
InChIInChI=1S/C23H47NOS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23(25)24-21-6-4-2/h3-22H2,1-2H3,(H,24,25)
InChIKeyGWHIRRYZNFEIKZ-UHFFFAOYSA-N
XLogP8.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.70
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-octadecyl N-butylcarbamothioate?
The IUPAC name of S-octadecyl N-butylcarbamothioate (CID 58663802) is S-octadecyl N-butylcarbamothioate.
What is the SMILES notation for S-octadecyl N-butylcarbamothioate?
The canonical SMILES for S-octadecyl N-butylcarbamothioate is CCCCCCCCCCCCCCCCCCSC(=O)NCCCC.
What is the InChIKey of S-octadecyl N-butylcarbamothioate?
The InChIKey is GWHIRRYZNFEIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NOS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23(25)24-21-6-4-2/h3-22H2,1-2H3,(H,24,25).
What are the key properties of S-octadecyl N-butylcarbamothioate?
S-octadecyl N-butylcarbamothioate has a molecular weight of 385.70 g/mol, XLogP of 8.49, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octadecyl N-butylcarbamothioate is sourced from PubChem (CID 58663802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).