N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine

C16H21ClN2OS — CID 136782384

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCOc1cccc(Cl)c1C/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C16H21ClN2OS/c1-20-14-7-5-6-13(17)12(14)10-18-15-19-16(11-21-15)8-3-2-4-9-16/h5-7H,2-4,8-11H2,1H3,(H,18,19)
InChIKeyANIYNTJMZVZSFD-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.24
Rot. Bonds3

About N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine

N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136782384) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136782384
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCOc1cccc(Cl)c1C/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C16H21ClN2OS/c1-20-14-7-5-6-13(17)12(14)10-18-15-19-16(11-21-15)8-3-2-4-9-16/h5-7H,2-4,8-11H2,1H3,(H,18,19)
InChIKeyANIYNTJMZVZSFD-UHFFFAOYSA-N
XLogP4.24
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethyl-1,3-thiazolidin-2-imine
CID 136933962
N-propyl-3-thia-1-azaspiro[4.5]decan-2-imine
CID 135977348
N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 135938406
1-(2-chloro-6-methoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735799
N-(4-methoxy-2,2-dimethylbutyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136723647
N'-[(2-chloro-6-methoxyphenyl)methyl]cyclohexanecarboximidamide
CID 103293426
N-[(2-chloro-6-methoxyphenyl)methyl]spiro[3.5]nonan-3-amine
CID 103292227
N-(3-methylpentan-2-yl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 135977178
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136850069
N-[(2-chloro-6-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 104816053
N-(2-ethyl-2-methylsulfanylbutyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136762648
N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 135977161

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136782384) is N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine is COc1cccc(Cl)c1C/N=C1/NC2(CCCCC2)CS1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is ANIYNTJMZVZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-20-14-7-5-6-13(17)12(14)10-18-15-19-16(11-21-15)8-3-2-4-9-16/h5-7H,2-4,8-11H2,1H3,(H,18,19).
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 324.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136782384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).