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

C16H23Cl2N5O2S — CID 134135469

IUPAC5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCSCC2)N(OCCCOc2ccccc2Cl)C(N)=N1
InChIInChI=1S/C16H22ClN5O2S.ClH/c17-12-4-1-2-5-13(12)23-8-3-9-24-22-15(19)20-14(18)21-16(22)6-10-25-11-7-16;/h1-2,4-5H,3,6-11H2,(H4,18,19,20,21);1H
InChIKeyCRIOVAQGZHTPSD-UHFFFAOYSA-N
MW420.37 g/mol
LogP2.63
Rot. Bonds6

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

5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 134135469) has the molecular formula C16H23Cl2N5O2S and a molecular weight of 420.37 g/mol. Its IUPAC name is 5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID134135469
Molecular FormulaC16H23Cl2N5O2S
Molecular Weight420.37 g/mol
Exact Mass419.09
IUPAC Name5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCSCC2)N(OCCCOc2ccccc2Cl)C(N)=N1
InChIInChI=1S/C16H22ClN5O2S.ClH/c17-12-4-1-2-5-13(12)23-8-3-9-24-22-15(19)20-14(18)21-16(22)6-10-25-11-7-16;/h1-2,4-5H,3,6-11H2,(H4,18,19,20,21);1H
InChIKeyCRIOVAQGZHTPSD-UHFFFAOYSA-N
XLogP2.63
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.63
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-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 134135469) is 5-[3-(2-chlorophenoxy)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-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCSCC2)N(OCCCOc2ccccc2Cl)C(N)=N1.
What is the InChIKey of 5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is CRIOVAQGZHTPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2S.ClH/c17-12-4-1-2-5-13(12)23-8-3-9-24-22-15(19)20-14(18)21-16(22)6-10-25-11-7-16;/h1-2,4-5H,3,6-11H2,(H4,18,19,20,21);1H.
What are the key properties of 5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 420.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenoxy)propoxy]-9-thia-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 134135469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).