1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C16H22N4OS2 — CID 111812250

IUPAC1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCSc2nccs2)cc1
InChIInChI=1S/C16H22N4OS2/c1-12(2)21-14-6-4-13(5-7-14)20-15(17)18-8-3-10-22-16-19-9-11-23-16/h4-7,9,11-12H,3,8,10H2,1-2H3,(H3,17,18,20)
InChIKeyAJFFNOUMXXBUAI-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.84
Rot. Bonds8

About 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111812250) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111812250
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCSc2nccs2)cc1
InChIInChI=1S/C16H22N4OS2/c1-12(2)21-14-6-4-13(5-7-14)20-15(17)18-8-3-10-22-16-19-9-11-23-16/h4-7,9,11-12H,3,8,10H2,1-2H3,(H3,17,18,20)
InChIKeyAJFFNOUMXXBUAI-UHFFFAOYSA-N
XLogP3.84
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111812249
1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812284
1-(2-methoxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812274
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111078837
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111089535
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111812250) is 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CC(C)Oc1ccc(N/C(N)=N/CCCSc2nccs2)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is AJFFNOUMXXBUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-12(2)21-14-6-4-13(5-7-14)20-15(17)18-8-3-10-22-16-19-9-11-23-16/h4-7,9,11-12H,3,8,10H2,1-2H3,(H3,17,18,20).
What are the key properties of 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 350.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).