1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine

C19H24ClN3S — CID 18751658

IUPAC1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(SCC)ccc1Cl
InChIInChI=1S/C19H24ClN3S/c1-5-14-8-7-9-15(12-14)22(3)19(21)23(4)18-13-16(24-6-2)10-11-17(18)20/h7-13,21H,5-6H2,1-4H3/b21-19+
InChIKeyUXEINQWCFTVESK-XUTLUUPISA-N
MW361.94 g/mol
LogP5.52
Rot. Bonds5

About 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine

1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine (PubChem CID 18751658) has the molecular formula C19H24ClN3S and a molecular weight of 361.94 g/mol. Its IUPAC name is 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
PubChem CID18751658
Molecular FormulaC19H24ClN3S
Molecular Weight361.94 g/mol
Exact Mass361.14
IUPAC Name1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(SCC)ccc1Cl
InChIInChI=1S/C19H24ClN3S/c1-5-14-8-7-9-15(12-14)22(3)19(21)23(4)18-13-16(24-6-2)10-11-17(18)20/h7-13,21H,5-6H2,1-4H3/b21-19+
InChIKeyUXEINQWCFTVESK-XUTLUUPISA-N
XLogP5.52
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.94
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The IUPAC name of 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine (CID 18751658) is 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine.
What is the SMILES notation for 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The canonical SMILES for 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine is [H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(SCC)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The InChIKey is UXEINQWCFTVESK-XUTLUUPISA-N. The full InChI is InChI=1S/C19H24ClN3S/c1-5-14-8-7-9-15(12-14)22(3)19(21)23(4)18-13-16(24-6-2)10-11-17(18)20/h7-13,21H,5-6H2,1-4H3/b21-19+.
What are the key properties of 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine?
1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine has a molecular weight of 361.94 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine is sourced from PubChem (CID 18751658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).