S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine

C14H22N2S2 — CID 155319447

IUPACS-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
SMILESCCCCCCCN1c2ccccc2SC1SN
InChIInChI=1S/C14H22N2S2/c1-2-3-4-5-8-11-16-12-9-6-7-10-13(12)17-14(16)18-15/h6-7,9-10,14H,2-5,8,11,15H2,1H3
InChIKeyQUUJCOXAQGODFC-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.46
Rot. Bonds7

About S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine

S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine (PubChem CID 155319447) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
PubChem CID155319447
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC NameS-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
SMILESCCCCCCCN1c2ccccc2SC1SN
InChIInChI=1S/C14H22N2S2/c1-2-3-4-5-8-11-16-12-9-6-7-10-13(12)17-14(16)18-15/h6-7,9-10,14H,2-5,8,11,15H2,1H3
InChIKeyQUUJCOXAQGODFC-UHFFFAOYSA-N
XLogP4.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
3-butyl-2-phenyl-2H-1,3-benzothiazole
CID 162687849
2-bromo-1,3-dihexadecyl-2H-benzimidazole
CID 175104565
3-dodecyl-1,2,3-benzodithiazole
CID 57005164
3-propyl-2H-1,3-benzothiazole-2-thiol
CID 152670089
5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
CID 174552873
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
2-nonyl-1,3,2-benzodithiazole
CID 10379010
(3-but-3-ynyl-2H-1,3-benzothiazol-2-yl) thiocyanate
CID 88804843
(1-octyl-3,4-dihydro-2H-quinolin-2-yl)methanamine
CID 63527317
1-bromo-10-dodecylphenothiazine
CID 175144859

Frequently Asked Questions

What is the IUPAC name of S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine?
The IUPAC name of S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine (CID 155319447) is S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine.
What is the SMILES notation for S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine?
The canonical SMILES for S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine is CCCCCCCN1c2ccccc2SC1SN.
What is the InChIKey of S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine?
The InChIKey is QUUJCOXAQGODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-2-3-4-5-8-11-16-12-9-6-7-10-13(12)17-14(16)18-15/h6-7,9-10,14H,2-5,8,11,15H2,1H3.
What are the key properties of S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine?
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine has a molecular weight of 282.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine is sourced from PubChem (CID 155319447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).