1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C15H20N4S2 — CID 111812284

IUPAC1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCSc2nccs2)c1
InChIInChI=1S/C15H20N4S2/c1-11-8-12(2)10-13(9-11)19-14(16)17-4-3-6-20-15-18-5-7-21-15/h5,7-10H,3-4,6H2,1-2H3,(H3,16,17,19)
InChIKeyGOQYVVYXEPOVCX-UHFFFAOYSA-N
MW320.49 g/mol
LogP3.67
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111812284) has the molecular formula C15H20N4S2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111812284
Molecular FormulaC15H20N4S2
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCSc2nccs2)c1
InChIInChI=1S/C15H20N4S2/c1-11-8-12(2)10-13(9-11)19-14(16)17-4-3-6-20-15-18-5-7-21-15/h5,7-10H,3-4,6H2,1-2H3,(H3,16,17,19)
InChIKeyGOQYVVYXEPOVCX-UHFFFAOYSA-N
XLogP3.67
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
CID 111812250
1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111812249
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
1-(2-methoxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812274
1-cyclopropyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111466000
1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111465995
2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812278
2-(3-azidopropylsulfanyl)-1,3-thiazole
CID 61397257

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111812284) is 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CCCSc2nccs2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is GOQYVVYXEPOVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2/c1-11-8-12(2)10-13(9-11)19-14(16)17-4-3-6-20-15-18-5-7-21-15/h5,7-10H,3-4,6H2,1-2H3,(H3,16,17,19).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 320.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111812284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).