5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C16H21Cl4N5O2S — CID 134140407

IUPAC5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCSCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C16H20Cl3N5O2S.ClH/c17-10-8-12(19)13(9-11(10)18)25-4-1-5-26-24-15(21)22-14(20)23-16(24)2-6-27-7-3-16;/h8-9H,1-7H2,(H4,20,21,22,23);1H
InChIKeyLTFWEZQABAEEJJ-UHFFFAOYSA-N
MW489.26 g/mol
LogP3.94
Rot. Bonds6

About 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 134140407) has the molecular formula C16H21Cl4N5O2S and a molecular weight of 489.26 g/mol. Its IUPAC name is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID134140407
Molecular FormulaC16H21Cl4N5O2S
Molecular Weight489.26 g/mol
Exact Mass487.02
IUPAC Name5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCSCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C16H20Cl3N5O2S.ClH/c17-10-8-12(19)13(9-11(10)18)25-4-1-5-26-24-15(21)22-14(20)23-16(24)2-6-27-7-3-16;/h8-9H,1-7H2,(H4,20,21,22,23);1H
InChIKeyLTFWEZQABAEEJJ-UHFFFAOYSA-N
XLogP3.94
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.26
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6,6-Dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 121750
6,6-Dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,3,5-triazine-2,4-diamine hydrochloride
CID 121749
5-[3-(2,4,5-Trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
CID 44522964
5-[3-(2-Chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134135469
5-[3-(3,4-Dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134136738
5-[3-(2,3-Dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134140535
5-[3-(2,4-Dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134145574
5-[3-(3-Chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 134153252
2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 162662764
6,6-Dimethyl-1-[2-(2,4,5-trichlorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine;hydrobromide
CID 162674674
5-[3-(2,4,5-Trichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
CID 134136319
5-[3-(2,3-Dichlorophenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
CID 134139874

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 134140407) is 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCSCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is LTFWEZQABAEEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N5O2S.ClH/c17-10-8-12(19)13(9-11(10)18)25-4-1-5-26-24-15(21)22-14(20)23-16(24)2-6-27-7-3-16;/h8-9H,1-7H2,(H4,20,21,22,23);1H.
What are the key properties of 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 489.26 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4,5-trichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 134140407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).