1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine

C17H23ClN4S — CID 111305193

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
SMILESCCc1nc(CCN/C(=N\C)N(C)Cc2cccc(Cl)c2)cs1
InChIInChI=1S/C17H23ClN4S/c1-4-16-21-15(12-23-16)8-9-20-17(19-2)22(3)11-13-6-5-7-14(18)10-13/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,19,20)
InChIKeyRAPVZPJVWHZOEA-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.61
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine

1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111305193) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111305193
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
SMILESCCc1nc(CCN/C(=N\C)N(C)Cc2cccc(Cl)c2)cs1
InChIInChI=1S/C17H23ClN4S/c1-4-16-21-15(12-23-16)8-9-20-17(19-2)22(3)11-13-6-5-7-14(18)10-13/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,19,20)
InChIKeyRAPVZPJVWHZOEA-UHFFFAOYSA-N
XLogP3.61
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.61
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-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111305993
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111546102
1-[(2-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275727
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111160217
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832901
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111196114
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111305531

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine (CID 111305193) is 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine is CCc1nc(CCN/C(=N\C)N(C)Cc2cccc(Cl)c2)cs1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is RAPVZPJVWHZOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-4-16-21-15(12-23-16)8-9-20-17(19-2)22(3)11-13-6-5-7-14(18)10-13/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 350.92 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111305193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).