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

C17H24N4S — CID 109421506

IUPAC1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cccc(C)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N4S/c1-13-6-5-7-15(10-13)8-9-19-17(18-3)21(4)11-16-12-22-14(2)20-16/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,19)
InChIKeyDYMHHPOUYKKCMD-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.01
Rot. Bonds5

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

1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421506) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421506
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cccc(C)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N4S/c1-13-6-5-7-15(10-13)8-9-19-17(18-3)21(4)11-16-12-22-14(2)20-16/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,19)
InChIKeyDYMHHPOUYKKCMD-UHFFFAOYSA-N
XLogP3.01
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
3-[2-(3-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420709
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
CID 109421385
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109421689
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422112
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
CID 109424952
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 109423414

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421506) is 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCc1cccc(C)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is DYMHHPOUYKKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-13-6-5-7-15(10-13)8-9-19-17(18-3)21(4)11-16-12-22-14(2)20-16/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,19).
What are the key properties of 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 316.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).