1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C18H26N4S — CID 111932822

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCCc1ccc(C)cc1C
InChIInChI=1S/C18H26N4S/c1-13-5-6-16(14(2)11-13)7-9-20-18(19-4)21-10-8-17-12-23-15(3)22-17/h5-6,11-12H,7-10H2,1-4H3,(H2,19,20,21)
InChIKeyMBDMKMWHBCSKNH-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.02
Rot. Bonds6

About 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111932822) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111932822
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCCc1ccc(C)cc1C
InChIInChI=1S/C18H26N4S/c1-13-5-6-16(14(2)11-13)7-9-20-18(19-4)21-10-8-17-12-23-15(3)22-17/h5-6,11-12H,7-10H2,1-4H3,(H2,19,20,21)
InChIKeyMBDMKMWHBCSKNH-UHFFFAOYSA-N
XLogP3.02
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932507
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111359781
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111934353
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932497
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339677
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932969
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932828
2-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 119150859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111932822) is 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCCc1ccc(C)cc1C.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is MBDMKMWHBCSKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-13-5-6-16(14(2)11-13)7-9-20-18(19-4)21-10-8-17-12-23-15(3)22-17/h5-6,11-12H,7-10H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 330.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111932822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).