2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine

C18H26N4S2 — CID 111776006

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCSc1ccc(C)cc1
InChIInChI=1S/C18H26N4S2/c1-5-19-18(21-12-17-22-14(3)15(4)24-17)20-10-11-23-16-8-6-13(2)7-9-16/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyPGTIBIGKSAGVOJ-UHFFFAOYSA-N
MW362.57 g/mol
LogP3.92
Rot. Bonds7

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine (PubChem CID 111776006) has the molecular formula C18H26N4S2 and a molecular weight of 362.57 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
PubChem CID111776006
Molecular FormulaC18H26N4S2
Molecular Weight362.57 g/mol
Exact Mass362.16
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCCSc1ccc(C)cc1
InChIInChI=1S/C18H26N4S2/c1-5-19-18(21-12-17-22-14(3)15(4)24-17)20-10-11-23-16-8-6-13(2)7-9-16/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyPGTIBIGKSAGVOJ-UHFFFAOYSA-N
XLogP3.92
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111771522
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111770940
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111776300
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine
CID 111343535
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987882
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343534
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111375826
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111774559
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986428
2-[(5-chlorothiophen-2-yl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 119163143

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine (CID 111776006) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)s1)NCCSc1ccc(C)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The InChIKey is PGTIBIGKSAGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S2/c1-5-19-18(21-12-17-22-14(3)15(4)24-17)20-10-11-23-16-8-6-13(2)7-9-16/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine has a molecular weight of 362.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine is sourced from PubChem (CID 111776006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).