2,4-didecyl-1,3-benzothiazole;thiohydroxylamine

C27H48N2S2 — CID 175215426

IUPAC2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
SMILESCCCCCCCCCCc1nc2c(CCCCCCCCCC)cccc2s1.NS
InChIInChI=1S/C27H45NS.H3NS/c1-3-5-7-9-11-13-15-17-20-24-21-19-22-25-27(24)28-26(29-25)23-18-16-14-12-10-8-6-4-2;1-2/h19,21-22H,3-18,20,23H2,1-2H3;2H,1H2
InChIKeyOMXPMORIBXEUSE-UHFFFAOYSA-N
MW464.83 g/mol
LogP9.45
Rot. Bonds18

About 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine

2,4-didecyl-1,3-benzothiazole;thiohydroxylamine (PubChem CID 175215426) has the molecular formula C27H48N2S2 and a molecular weight of 464.83 g/mol. Its IUPAC name is 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine.

Molecular Properties

Compound Name2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
PubChem CID175215426
Molecular FormulaC27H48N2S2
Molecular Weight464.83 g/mol
Exact Mass464.33
IUPAC Name2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
SMILESCCCCCCCCCCc1nc2c(CCCCCCCCCC)cccc2s1.NS
InChIInChI=1S/C27H45NS.H3NS/c1-3-5-7-9-11-13-15-17-20-24-21-19-22-25-27(24)28-26(29-25)23-18-16-14-12-10-8-6-4-2;1-2/h19,21-22H,3-18,20,23H2,1-2H3;2H,1H2
InChIKeyOMXPMORIBXEUSE-UHFFFAOYSA-N
XLogP9.45
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pentyl-1,3-benzothiazol-4-amine
CID 69228766
1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 174110051
2-[(2-butyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190296
2-propyl-1,3-benzothiazol-4-ol
CID 82190216
3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106914
1-heptylphenazine;hydrochloride
CID 175352325
CID 174906867
CID 174906867
2-[(2-propyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190222
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine?
The IUPAC name of 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine (CID 175215426) is 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine.
What is the SMILES notation for 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine?
The canonical SMILES for 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine is CCCCCCCCCCc1nc2c(CCCCCCCCCC)cccc2s1.NS.
What is the InChIKey of 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine?
The InChIKey is OMXPMORIBXEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NS.H3NS/c1-3-5-7-9-11-13-15-17-20-24-21-19-22-25-27(24)28-26(29-25)23-18-16-14-12-10-8-6-4-2;1-2/h19,21-22H,3-18,20,23H2,1-2H3;2H,1H2.
What are the key properties of 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine?
2,4-didecyl-1,3-benzothiazole;thiohydroxylamine has a molecular weight of 464.83 g/mol, XLogP of 9.45, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-didecyl-1,3-benzothiazole;thiohydroxylamine is sourced from PubChem (CID 175215426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).