N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine

C13H16N2S3 — CID 158162347

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
SMILESSN(Sc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C13H16N2S3/c16-15(10-6-2-1-3-7-10)18-13-14-11-8-4-5-9-12(11)17-13/h4-5,8-10,16H,1-3,6-7H2
InChIKeyFWKQVFMJPJHKKY-UHFFFAOYSA-N
MW296.49 g/mol
LogP4.78
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine

N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine (PubChem CID 158162347) has the molecular formula C13H16N2S3 and a molecular weight of 296.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
PubChem CID158162347
Molecular FormulaC13H16N2S3
Molecular Weight296.49 g/mol
Exact Mass296.05
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
SMILESSN(Sc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C13H16N2S3/c16-15(10-6-2-1-3-7-10)18-13-14-11-8-4-5-9-12(11)17-13/h4-5,8-10,16H,1-3,6-7H2
InChIKeyFWKQVFMJPJHKKY-UHFFFAOYSA-N
XLogP4.78
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1,7-bis[1,3-benzothiazol-2-ylsulfanyl(cyclohexyl)amino]heptan-4-ylidene]hydroxylamine
CID 139920012
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
N-(2-bromoethyl)-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 80675483
N,N-dimethylcyclohexanamine;ethane;N-methyl-1,3-benzothiazol-2-amine
CID 143125786
N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
CID 157423323

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine (CID 158162347) is N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine is SN(Sc1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine?
The InChIKey is FWKQVFMJPJHKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S3/c16-15(10-6-2-1-3-7-10)18-13-14-11-8-4-5-9-12(11)17-13/h4-5,8-10,16H,1-3,6-7H2.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine?
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine has a molecular weight of 296.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine is sourced from PubChem (CID 158162347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).