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

C17H23ClN4S — CID 111832901

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(CC)n1)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H23ClN4S/c1-3-16-22-15(12-23-16)11-21-17(19-4-2)20-9-8-13-6-5-7-14(18)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyMXWMGSXNOPZEDO-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.66
Rot. Bonds7

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111832901) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111832901
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(CC)n1)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H23ClN4S/c1-3-16-22-15(12-23-16)11-21-17(19-4-2)20-9-8-13-6-5-7-14(18)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyMXWMGSXNOPZEDO-UHFFFAOYSA-N
XLogP3.66
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.66
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-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244445
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633192
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111265709
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109462967
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111214141
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111358042
1-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588591
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111621385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111832901) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1csc(CC)n1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is MXWMGSXNOPZEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-3-16-22-15(12-23-16)11-21-17(19-4-2)20-9-8-13-6-5-7-14(18)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 350.92 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111832901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).