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

C17H21N3S — CID 10518276

IUPAC1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc(SC)c2)c1
InChIInChI=1S/C17H21N3S/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)
InChIKeySALKRHMLLRPNSS-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.05
Rot. Bonds4

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

1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine (PubChem CID 10518276) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
PubChem CID10518276
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc(SC)c2)c1
InChIInChI=1S/C17H21N3S/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)
InChIKeySALKRHMLLRPNSS-UHFFFAOYSA-N
XLogP4.05
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.05
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?
The IUPAC name of 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine (CID 10518276) is 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine is CCc1cccc(N(C)/C(N)=N/c2cccc(SC)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The InChIKey is SALKRHMLLRPNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/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).
What are the key properties of 1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
1-(3-ethylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine has a molecular weight of 299.44 g/mol, XLogP of 4.05, 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 is sourced from PubChem (CID 10518276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).