1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride

C17H22ClN3S — CID 45261981

IUPAC1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc(SC)c2)c1.Cl
InChIInChI=1S/C17H21N3S.ClH/c1-4-13-7-5-9-15(11-13)20(2)17(18)19-14-8-6-10-16(12-14)21-3;/h5-12H,4H2,1-3H3,(H2,18,19);1H
InChIKeySDVRIKTYHBWYCH-UHFFFAOYSA-N
MW335.90 g/mol
LogP4.48
Rot. Bonds4

About 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride

1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride (PubChem CID 45261981) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride
PubChem CID45261981
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc(SC)c2)c1.Cl
InChIInChI=1S/C17H21N3S.ClH/c1-4-13-7-5-9-15(11-13)20(2)17(18)19-14-8-6-10-16(12-14)21-3;/h5-12H,4H2,1-3H3,(H2,18,19);1H
InChIKeySDVRIKTYHBWYCH-UHFFFAOYSA-N
XLogP4.48
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 54.48
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-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride?
The IUPAC name of 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride (CID 45261981) is 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride?
The canonical SMILES for 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cccc(SC)c2)c1.Cl.
What is the InChIKey of 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride?
The InChIKey is SDVRIKTYHBWYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S.ClH/c1-4-13-7-5-9-15(11-13)20(2)17(18)19-14-8-6-10-16(12-14)21-3;/h5-12H,4H2,1-3H3,(H2,18,19);1H.
What are the key properties of 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride?
1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride has a molecular weight of 335.90 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 45261981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).