N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C15H18Cl2N2OS — CID 136819474

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESClc1ccc(CC/N=C2/NC3(CCOCC3)CS2)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2OS/c16-12-2-1-11(13(17)9-12)3-6-18-14-19-15(10-21-14)4-7-20-8-5-15/h1-2,9H,3-8,10H2,(H,18,19)
InChIKeyRTEBHXMFRCFNPC-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.78
Rot. Bonds3

About N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819474) has the molecular formula C15H18Cl2N2OS and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819474
Molecular FormulaC15H18Cl2N2OS
Molecular Weight345.30 g/mol
Exact Mass344.05
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESClc1ccc(CC/N=C2/NC3(CCOCC3)CS2)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2OS/c16-12-2-1-11(13(17)9-12)3-6-18-14-19-15(10-21-14)4-7-20-8-5-15/h1-2,9H,3-8,10H2,(H,18,19)
InChIKeyRTEBHXMFRCFNPC-UHFFFAOYSA-N
XLogP3.78
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.78
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-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819437
N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730469
N-[1-(4-chlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819571
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
N-[(2-methoxyphenyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819457
N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136688133
N-(4-propan-2-yloxybutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730458
3-[(2,4-dichlorophenyl)methyl]oxolan-3-amine
CID 65020052
N-(1,3-thiazol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730372
N-(2-pyridin-4-ylethyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 135977161
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003253

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819474) is N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is Clc1ccc(CC/N=C2/NC3(CCOCC3)CS2)c(Cl)c1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is RTEBHXMFRCFNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2OS/c16-12-2-1-11(13(17)9-12)3-6-18-14-19-15(10-21-14)4-7-20-8-5-15/h1-2,9H,3-8,10H2,(H,18,19).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 345.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).