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

C21H23N3S4 — CID 10433669

IUPAC3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
SMILESCCCCCCSc1nc2ccc(NCn3c(=S)sc4ccccc43)cc2s1
InChIInChI=1S/C21H23N3S4/c1-2-3-4-7-12-26-20-23-16-11-10-15(13-19(16)27-20)22-14-24-17-8-5-6-9-18(17)28-21(24)25/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3
InChIKeyVRHFQQXAUBKXAS-UHFFFAOYSA-N
MW445.70 g/mol
LogP7.78
Rot. Bonds9

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

3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione (PubChem CID 10433669) has the molecular formula C21H23N3S4 and a molecular weight of 445.70 g/mol. Its IUPAC name is 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
PubChem CID10433669
Molecular FormulaC21H23N3S4
Molecular Weight445.70 g/mol
Exact Mass445.08
IUPAC Name3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
SMILESCCCCCCSc1nc2ccc(NCn3c(=S)sc4ccccc43)cc2s1
InChIInChI=1S/C21H23N3S4/c1-2-3-4-7-12-26-20-23-16-11-10-15(13-19(16)27-20)22-14-24-17-8-5-6-9-18(17)28-21(24)25/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3
InChIKeyVRHFQQXAUBKXAS-UHFFFAOYSA-N
XLogP7.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 57.78
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-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione with MolForge

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Related Compounds

3-[[(2-octylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione
CID 10322639
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-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione (CID 10433669) is 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione is CCCCCCSc1nc2ccc(NCn3c(=S)sc4ccccc43)cc2s1.
What is the InChIKey of 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
The InChIKey is VRHFQQXAUBKXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S4/c1-2-3-4-7-12-26-20-23-16-11-10-15(13-19(16)27-20)22-14-24-17-8-5-6-9-18(17)28-21(24)25/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3.
What are the key properties of 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione?
3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione has a molecular weight of 445.70 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 10433669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).