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

C16H22Cl3N5O2S — CID 134136738

IUPAC5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCSCC2)N(OCCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C16H21Cl2N5O2S.ClH/c17-12-3-2-11(10-13(12)18)24-6-1-7-25-23-15(20)21-14(19)22-16(23)4-8-26-9-5-16;/h2-3,10H,1,4-9H2,(H4,19,20,21,22);1H
InChIKeyRTDLJXQZHQRLGH-UHFFFAOYSA-N
MW454.81 g/mol
LogP3.28
Rot. Bonds6

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

5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 134136738) has the molecular formula C16H22Cl3N5O2S and a molecular weight of 454.81 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID134136738
Molecular FormulaC16H22Cl3N5O2S
Molecular Weight454.81 g/mol
Exact Mass453.06
IUPAC Name5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCSCC2)N(OCCCOc2ccc(Cl)c(Cl)c2)C(N)=N1
InChIInChI=1S/C16H21Cl2N5O2S.ClH/c17-12-3-2-11(10-13(12)18)24-6-1-7-25-23-15(20)21-14(19)22-16(23)4-8-26-9-5-16;/h2-3,10H,1,4-9H2,(H4,19,20,21,22);1H
InChIKeyRTDLJXQZHQRLGH-UHFFFAOYSA-N
XLogP3.28
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 134136738) is 5-[3-(3,4-dichlorophenoxy)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-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCSCC2)N(OCCCOc2ccc(Cl)c(Cl)c2)C(N)=N1.
What is the InChIKey of 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is RTDLJXQZHQRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O2S.ClH/c17-12-3-2-11(10-13(12)18)24-6-1-7-25-23-15(20)21-14(19)22-16(23)4-8-26-9-5-16;/h2-3,10H,1,4-9H2,(H4,19,20,21,22);1H.
What are the key properties of 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 454.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dichlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 134136738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).