[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine

C18H26ClN3OS — CID 145075679

IUPAC[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine
SMILES[H]/N=C/c1c(C)cc(Cl)cc1N1CCC2(CC1)CCN(S(=C)(C)=O)C2
InChIInChI=1S/C18H26ClN3OS/c1-14-10-15(19)11-17(16(14)12-20)21-7-4-18(5-8-21)6-9-22(13-18)24(2,3)23/h10-12,20H,2,4-9,13H2,1,3H3/b20-12+
InChIKeyQIRWPDJNCOGNGL-UDWIEESQSA-N
MW367.95 g/mol
LogP3.20
Rot. Bonds3

About [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine

[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine (PubChem CID 145075679) has the molecular formula C18H26ClN3OS and a molecular weight of 367.95 g/mol. Its IUPAC name is [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine.

Molecular Properties

Compound Name[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine
PubChem CID145075679
Molecular FormulaC18H26ClN3OS
Molecular Weight367.95 g/mol
Exact Mass367.15
IUPAC Name[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine
SMILES[H]/N=C/c1c(C)cc(Cl)cc1N1CCC2(CC1)CCN(S(=C)(C)=O)C2
InChIInChI=1S/C18H26ClN3OS/c1-14-10-15(19)11-17(16(14)12-20)21-7-4-18(5-8-21)6-9-22(13-18)24(2,3)23/h10-12,20H,2,4-9,13H2,1,3H3/b20-12+
InChIKeyQIRWPDJNCOGNGL-UDWIEESQSA-N
XLogP3.20
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine?
The IUPAC name of [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine (CID 145075679) is [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine.
What is the SMILES notation for [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine?
The canonical SMILES for [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine is [H]/N=C/c1c(C)cc(Cl)cc1N1CCC2(CC1)CCN(S(=C)(C)=O)C2.
What is the InChIKey of [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine?
The InChIKey is QIRWPDJNCOGNGL-UDWIEESQSA-N. The full InChI is InChI=1S/C18H26ClN3OS/c1-14-10-15(19)11-17(16(14)12-20)21-7-4-18(5-8-21)6-9-22(13-18)24(2,3)23/h10-12,20H,2,4-9,13H2,1,3H3/b20-12+.
What are the key properties of [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine?
[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine has a molecular weight of 367.95 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine is sourced from PubChem (CID 145075679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).