N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

C14H15Cl3N2S — CID 115361043

IUPACN-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESClc1cc(Cl)c(NC2=NCC3(CCCC3)CS2)cc1Cl
InChIInChI=1S/C14H15Cl3N2S/c15-9-5-11(17)12(6-10(9)16)19-13-18-7-14(8-20-13)3-1-2-4-14/h5-6H,1-4,7-8H2,(H,18,19)
InChIKeyCZNZHLRXDIJCBH-UHFFFAOYSA-N
MW349.71 g/mol
LogP5.72
Rot. Bonds1

About N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (PubChem CID 115361043) has the molecular formula C14H15Cl3N2S and a molecular weight of 349.71 g/mol. Its IUPAC name is N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.

Molecular Properties

Compound NameN-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
PubChem CID115361043
Molecular FormulaC14H15Cl3N2S
Molecular Weight349.71 g/mol
Exact Mass348.00
IUPAC NameN-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESClc1cc(Cl)c(NC2=NCC3(CCCC3)CS2)cc1Cl
InChIInChI=1S/C14H15Cl3N2S/c15-9-5-11(17)12(6-10(9)16)19-13-18-7-14(8-20-13)3-1-2-4-14/h5-6H,1-4,7-8H2,(H,18,19)
InChIKeyCZNZHLRXDIJCBH-UHFFFAOYSA-N
XLogP5.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967556
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
5,5-dimethyl-N-(2,4,5-trichlorophenyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 113294118
5,5-diethyl-N-(2,4,5-trichlorophenyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106249763
N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967856
N-(2-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967529
N-(2,3,4-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967580
N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107614089
N-[2-(trifluoromethyl)phenyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361025
N-(2,4,6-trifluorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361736
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The IUPAC name of N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (CID 115361043) is N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.
What is the SMILES notation for N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The canonical SMILES for N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is Clc1cc(Cl)c(NC2=NCC3(CCCC3)CS2)cc1Cl.
What is the InChIKey of N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The InChIKey is CZNZHLRXDIJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2S/c15-9-5-11(17)12(6-10(9)16)19-13-18-7-14(8-20-13)3-1-2-4-14/h5-6H,1-4,7-8H2,(H,18,19).
What are the key properties of N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine has a molecular weight of 349.71 g/mol, XLogP of 5.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is sourced from PubChem (CID 115361043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).