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

C18H23Cl2N3S — CID 45262006

IUPAC2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
SMILESCCc1cccc(N/C(N)=N/c2cc(SC)cc(CC)c2Cl)c1.Cl
InChIInChI=1S/C18H22ClN3S.ClH/c1-4-12-7-6-8-14(9-12)21-18(20)22-16-11-15(23-3)10-13(5-2)17(16)19;/h6-11H,4-5H2,1-3H3,(H3,20,21,22);1H
InChIKeyHELYBVKMVREKPG-UHFFFAOYSA-N
MW384.38 g/mol
LogP5.67
Rot. Bonds5

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

2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride (PubChem CID 45262006) has the molecular formula C18H23Cl2N3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
PubChem CID45262006
Molecular FormulaC18H23Cl2N3S
Molecular Weight384.38 g/mol
Exact Mass383.10
IUPAC Name2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
SMILESCCc1cccc(N/C(N)=N/c2cc(SC)cc(CC)c2Cl)c1.Cl
InChIInChI=1S/C18H22ClN3S.ClH/c1-4-12-7-6-8-14(9-12)21-18(20)22-16-11-15(23-3)10-13(5-2)17(16)19;/h6-11H,4-5H2,1-3H3,(H3,20,21,22);1H
InChIKeyHELYBVKMVREKPG-UHFFFAOYSA-N
XLogP5.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 55.67
H-Bond Donors ≤ 52
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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Related Compounds

2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 10664397
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
CID 10359504
2-(2,5-Dichloro-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262063
2-(2-Chloro-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262087
2-[2-Chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
2-[2-Chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262121
2-(2-Chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265290
1-[2-Chloro-5-(methylthio)phenyl]-3-[3-(trifluoromethyl)phenyl]-3-methylguanidine
CID 10571415
1-[2-Chloro-5-(trifluoromethylsulfanyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 17889536
2-(2-Chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18751593
2-(2-Chloro-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18751687
2-[2-Chloro-5-(trifluoromethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18751733

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride (CID 45262006) is 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride is CCc1cccc(N/C(N)=N/c2cc(SC)cc(CC)c2Cl)c1.Cl.
What is the InChIKey of 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
The InChIKey is HELYBVKMVREKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S.ClH/c1-4-12-7-6-8-14(9-12)21-18(20)22-16-11-15(23-3)10-13(5-2)17(16)19;/h6-11H,4-5H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride?
2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride has a molecular weight of 384.38 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 45262006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).