N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C15H18Cl2N2S — CID 103967592

IUPACN-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESClc1ccc(NC2=NCC3(CCCCC3)CS2)cc1Cl
InChIInChI=1S/C15H18Cl2N2S/c16-12-5-4-11(8-13(12)17)19-14-18-9-15(10-20-14)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
InChIKeyAXEKCRKRJAHSTK-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.46
Rot. Bonds1

About N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967592) has the molecular formula C15H18Cl2N2S and a molecular weight of 329.30 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967592
Molecular FormulaC15H18Cl2N2S
Molecular Weight329.30 g/mol
Exact Mass328.06
IUPAC NameN-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESClc1ccc(NC2=NCC3(CCCCC3)CS2)cc1Cl
InChIInChI=1S/C15H18Cl2N2S/c16-12-5-4-11(8-13(12)17)19-14-18-9-15(10-20-14)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
InChIKeyAXEKCRKRJAHSTK-UHFFFAOYSA-N
XLogP5.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525
N-(4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967612
N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967556
N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967890
N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361043
N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967536
4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile
CID 107791769
N-(4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115360949
N-[3-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)phenyl]acetamide
CID 115361118
N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361730
N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967592) is N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Clc1ccc(NC2=NCC3(CCCCC3)CS2)cc1Cl.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is AXEKCRKRJAHSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2S/c16-12-5-4-11(8-13(12)17)19-14-18-9-15(10-20-14)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,18,19).
What are the key properties of N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 329.30 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).