S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate

C26H42N2OS2 — CID 71368626

IUPACS-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C26H42N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(29)31-26-28-23-20-17-18-21-24(23)30-26/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,29)
InChIKeyOSSYMUFQFUEXAI-UHFFFAOYSA-N
MW462.77 g/mol
LogP9.36
Rot. Bonds18

About S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate

S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate (PubChem CID 71368626) has the molecular formula C26H42N2OS2 and a molecular weight of 462.77 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
PubChem CID71368626
Molecular FormulaC26H42N2OS2
Molecular Weight462.77 g/mol
Exact Mass462.27
IUPAC NameS-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C26H42N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(29)31-26-28-23-20-17-18-21-24(23)30-26/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,29)
InChIKeyOSSYMUFQFUEXAI-UHFFFAOYSA-N
XLogP9.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 59.36
H-Bond Donors ≤ 51
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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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
CID 70410975
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
CID 122653049
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62578544
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate (CID 71368626) is S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate is CCCCCCCCCCCCCCCCCCNC(=O)Sc1nc2ccccc2s1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate?
The InChIKey is OSSYMUFQFUEXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(29)31-26-28-23-20-17-18-21-24(23)30-26/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,29).
What are the key properties of S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate?
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate has a molecular weight of 462.77 g/mol, XLogP of 9.36, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate is sourced from PubChem (CID 71368626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).