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

C19H25BrClN3S — CID 45265207

IUPAC2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(SC)c2Br)c1.Cl
InChIInChI=1S/C19H24BrN3S.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
InChIKeySBAFPYCCHUMXKU-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.80
Rot. Bonds5

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

2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45265207) has the molecular formula C19H25BrClN3S and a molecular weight of 442.85 g/mol. Its IUPAC name is 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45265207
Molecular FormulaC19H25BrClN3S
Molecular Weight442.85 g/mol
Exact Mass441.06
IUPAC Name2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(SC)c2Br)c1.Cl
InChIInChI=1S/C19H24BrN3S.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
InChIKeySBAFPYCCHUMXKU-UHFFFAOYSA-N
XLogP5.80
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.80
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'}

Analyze 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262122
2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262089
1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
CID 45261999
2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121786
1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
CID 22121774
2-(2-chloro-3-methylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 54351983
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121806
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride
CID 21191524
2-(2-chloro-5-ethylphenyl)-1-(3-iodophenyl)-1-methylguanidine
CID 18751563
2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine;hydrochloride
CID 23501352

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45265207) is 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(SC)c2Br)c1.Cl.
What is the InChIKey of 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is SBAFPYCCHUMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3S.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-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 442.85 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45265207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).