3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione

C23H27N3S4 — CID 10322639

IUPAC3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
SMILESCCCCCCCCSc1nc2ccc(NCn3c(=S)sc4ccccc43)cc2s1
InChIInChI=1S/C23H27N3S4/c1-2-3-4-5-6-9-14-28-22-25-18-13-12-17(15-21(18)29-22)24-16-26-19-10-7-8-11-20(19)30-23(26)27/h7-8,10-13,15,24H,2-6,9,14,16H2,1H3
InChIKeyHNFUGPOTEIQRRC-UHFFFAOYSA-N
MW473.76 g/mol
LogP8.56
Rot. Bonds11

About 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione

3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione (PubChem CID 10322639) has the molecular formula C23H27N3S4 and a molecular weight of 473.76 g/mol. Its IUPAC name is 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
PubChem CID10322639
Molecular FormulaC23H27N3S4
Molecular Weight473.76 g/mol
Exact Mass473.11
IUPAC Name3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
SMILESCCCCCCCCSc1nc2ccc(NCn3c(=S)sc4ccccc43)cc2s1
InChIInChI=1S/C23H27N3S4/c1-2-3-4-5-6-9-14-28-22-25-18-13-12-17(15-21(18)29-22)24-16-26-19-10-7-8-11-20(19)30-23(26)27/h7-8,10-13,15,24H,2-6,9,14,16H2,1H3
InChIKeyHNFUGPOTEIQRRC-UHFFFAOYSA-N
XLogP8.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.76
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione with MolForge

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Related Compounds

3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
CID 10433669
3-[[(2-nonylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
CID 15230926
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride
CID 146050424
3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
CID 4593135
N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 141031818
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
3-ethyl-1,3-benzothiazole-2-thione
CID 597606
2-methyl-N-octyl-1,3-benzothiazol-6-amine
CID 43682586

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione (CID 10322639) is 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione is CCCCCCCCSc1nc2ccc(NCn3c(=S)sc4ccccc43)cc2s1.
What is the InChIKey of 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
The InChIKey is HNFUGPOTEIQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3S4/c1-2-3-4-5-6-9-14-28-22-25-18-13-12-17(15-21(18)29-22)24-16-26-19-10-7-8-11-20(19)30-23(26)27/h7-8,10-13,15,24H,2-6,9,14,16H2,1H3.
What are the key properties of 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione has a molecular weight of 473.76 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 10322639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).