2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C18H20Cl2F3N3S — CID 45262121

IUPAC2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(C(F)(F)F)c2Cl)c1.Cl
InChIInChI=1S/C18H19ClF3N3S.ClH/c1-4-11-6-5-7-12(8-11)25(2)17(23)24-15-10-13(26-3)9-14(16(15)19)18(20,21)22;/h5-10H,4H2,1-3H3,(H2,23,24);1H
InChIKeyPCHKWPWPCJGXRK-UHFFFAOYSA-N
MW438.35 g/mol
LogP6.15
Rot. Bonds4

About 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262121) has the molecular formula C18H20Cl2F3N3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262121
Molecular FormulaC18H20Cl2F3N3S
Molecular Weight438.35 g/mol
Exact Mass437.07
IUPAC Name2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(C(F)(F)F)c2Cl)c1.Cl
InChIInChI=1S/C18H19ClF3N3S.ClH/c1-4-11-6-5-7-12(8-11)25(2)17(23)24-15-10-13(26-3)9-14(16(15)19)18(20,21)22;/h5-10H,4H2,1-3H3,(H2,23,24);1H
InChIKeyPCHKWPWPCJGXRK-UHFFFAOYSA-N
XLogP6.15
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 56.15
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-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262121) is 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(C(F)(F)F)c2Cl)c1.Cl.
What is the InChIKey of 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is PCHKWPWPCJGXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3S.ClH/c1-4-11-6-5-7-12(8-11)25(2)17(23)24-15-10-13(26-3)9-14(16(15)19)18(20,21)22;/h5-10H,4H2,1-3H3,(H2,23,24);1H.
What are the key properties of 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 438.35 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-methylsulfanyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).