2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C19H25Cl2N3S — CID 45262087

IUPAC2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(SC)c2Cl)c1.Cl
InChIInChI=1S/C19H24ClN3S.ClH/c1-5-13-8-7-9-15(10-13)23(3)19(21)22-16-11-14(6-2)12-17(24-4)18(16)20;/h7-12H,5-6H2,1-4H3,(H2,21,22);1H
InChIKeyVYLCPOQZVLAOEM-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.69
Rot. Bonds5

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

2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262087) has the molecular formula C19H25Cl2N3S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262087
Molecular FormulaC19H25Cl2N3S
Molecular Weight398.40 g/mol
Exact Mass397.11
IUPAC Name2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(SC)c2Cl)c1.Cl
InChIInChI=1S/C19H24ClN3S.ClH/c1-5-13-8-7-9-15(10-13)23(3)19(21)22-16-11-14(6-2)12-17(24-4)18(16)20;/h7-12H,5-6H2,1-4H3,(H2,21,22);1H
InChIKeyVYLCPOQZVLAOEM-UHFFFAOYSA-N
XLogP5.69
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.69
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-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262087) is 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(SC)c2Cl)c1.Cl.
What is the InChIKey of 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is VYLCPOQZVLAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3S.ClH/c1-5-13-8-7-9-15(10-13)23(3)19(21)22-16-11-14(6-2)12-17(24-4)18(16)20;/h7-12H,5-6H2,1-4H3,(H2,21,22);1H.
What are the key properties of 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 398.40 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).