S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine

C15H22ClN3OS — CID 155259923

IUPACS-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine
SMILESCOc1ccc(Cl)cc1NCC1CC12CCN(SN)CC2
InChIInChI=1S/C15H22ClN3OS/c1-20-14-3-2-12(16)8-13(14)18-10-11-9-15(11)4-6-19(21-17)7-5-15/h2-3,8,11,18H,4-7,9-10,17H2,1H3
InChIKeyHIUTVUFRRUOVKB-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.38
Rot. Bonds5

About S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine

S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine (PubChem CID 155259923) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine
PubChem CID155259923
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC NameS-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine
SMILESCOc1ccc(Cl)cc1NCC1CC12CCN(SN)CC2
InChIInChI=1S/C15H22ClN3OS/c1-20-14-3-2-12(16)8-13(14)18-10-11-9-15(11)4-6-19(21-17)7-5-15/h2-3,8,11,18H,4-7,9-10,17H2,1H3
InChIKeyHIUTVUFRRUOVKB-UHFFFAOYSA-N
XLogP3.38
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
CID 120813930
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine
CID 137467426
5-chloro-N-(2-fluoroethyl)-2-methoxyaniline
CID 80700235
5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
CID 103276003
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129203726
5-chloro-N-(2-ethylbutyl)-2-methoxyaniline
CID 29289314
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine?
The IUPAC name of S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine (CID 155259923) is S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine.
What is the SMILES notation for S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine?
The canonical SMILES for S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine is COc1ccc(Cl)cc1NCC1CC12CCN(SN)CC2.
What is the InChIKey of S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine?
The InChIKey is HIUTVUFRRUOVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c1-20-14-3-2-12(16)8-13(14)18-10-11-9-15(11)4-6-19(21-17)7-5-15/h2-3,8,11,18H,4-7,9-10,17H2,1H3.
What are the key properties of S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine?
S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine has a molecular weight of 327.88 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-chloro-2-methoxyanilino)methyl]-6-azaspiro[2.5]octan-6-yl]thiohydroxylamine is sourced from PubChem (CID 155259923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).