2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine

C17H20ClN3S — CID 10664397

IUPAC2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Cl)c1
InChIInChI=1S/C17H20ClN3S/c1-4-12-6-5-7-13(10-12)21(2)17(19)20-16-11-14(22-3)8-9-15(16)18/h5-11H,4H2,1-3H3,(H2,19,20)
InChIKeyUIZPSDYEFLNTBD-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.71
Rot. Bonds4

About 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine

2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine (PubChem CID 10664397) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
PubChem CID10664397
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Cl)c1
InChIInChI=1S/C17H20ClN3S/c1-4-12-6-5-7-13(10-12)21(2)17(19)20-16-11-14(22-3)8-9-15(16)18/h5-11H,4H2,1-3H3,(H2,19,20)
InChIKeyUIZPSDYEFLNTBD-UHFFFAOYSA-N
XLogP4.71
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.71
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 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine?
The IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine (CID 10664397) is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine.
What is the SMILES notation for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine?
The canonical SMILES for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine is CCc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Cl)c1.
What is the InChIKey of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine?
The InChIKey is UIZPSDYEFLNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-4-12-6-5-7-13(10-12)21(2)17(19)20-16-11-14(22-3)8-9-15(16)18/h5-11H,4H2,1-3H3,(H2,19,20).
What are the key properties of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine?
2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine has a molecular weight of 333.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine is sourced from PubChem (CID 10664397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).