S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate

C44H88N2O2S2 — CID 58663817

IUPACS-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate
SMILESCCCCCCCCCCCCCCCCCCSC(=O)NCCCCCCNC(=O)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-49-43(47)45-39-35-31-32-36-40-46-44(48)50-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H,45,47)(H,46,48)
InChIKeyWMUYJVLBXYUEND-UHFFFAOYSA-N
MW741.33 g/mol
LogP15.96
Rot. Bonds41

About S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate

S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate (PubChem CID 58663817) has the molecular formula C44H88N2O2S2 and a molecular weight of 741.33 g/mol. Its IUPAC name is S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate.

Molecular Properties

Compound NameS-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate
PubChem CID58663817
Molecular FormulaC44H88N2O2S2
Molecular Weight741.33 g/mol
Exact Mass740.63
IUPAC NameS-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate
SMILESCCCCCCCCCCCCCCCCCCSC(=O)NCCCCCCNC(=O)SCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-49-43(47)45-39-35-31-32-36-40-46-44(48)50-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H,45,47)(H,46,48)
InChIKeyWMUYJVLBXYUEND-UHFFFAOYSA-N
XLogP15.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.33
LogP ≤ 515.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate?
The IUPAC name of S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate (CID 58663817) is S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate.
What is the SMILES notation for S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate?
The canonical SMILES for S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate is CCCCCCCCCCCCCCCCCCSC(=O)NCCCCCCNC(=O)SCCCCCCCCCCCCCCCCCC.
What is the InChIKey of S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate?
The InChIKey is WMUYJVLBXYUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-49-43(47)45-39-35-31-32-36-40-46-44(48)50-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H,45,47)(H,46,48).
What are the key properties of S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate?
S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate has a molecular weight of 741.33 g/mol, XLogP of 15.96, 41 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate is sourced from PubChem (CID 58663817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).