2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride

C16H19Cl2N3OS2 — CID 45265608

IUPAC2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
SMILESCSc1cccc(N(C)/C(N)=N/c2cc(S(C)=O)ccc2Cl)c1.Cl
InChIInChI=1S/C16H18ClN3OS2.ClH/c1-20(11-5-4-6-12(9-11)22-2)16(18)19-15-10-13(23(3)21)7-8-14(15)17;/h4-10H,1-3H3,(H2,18,19);1H
InChIKeyNDFCKKANKJUJFV-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.30
Rot. Bonds4

About 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride

2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride (PubChem CID 45265608) has the molecular formula C16H19Cl2N3OS2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
PubChem CID45265608
Molecular FormulaC16H19Cl2N3OS2
Molecular Weight404.39 g/mol
Exact Mass403.03
IUPAC Name2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
SMILESCSc1cccc(N(C)/C(N)=N/c2cc(S(C)=O)ccc2Cl)c1.Cl
InChIInChI=1S/C16H18ClN3OS2.ClH/c1-20(11-5-4-6-12(9-11)22-2)16(18)19-15-10-13(23(3)21)7-8-14(15)17;/h4-10H,1-3H3,(H2,18,19);1H
InChIKeyNDFCKKANKJUJFV-UHFFFAOYSA-N
XLogP4.30
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;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

Cns 5161
CID 192711
Guanidine, N'-(2-chloro-5-(methylthio)phenyl)-N-methyl-N-(3-((R)-methylsulfinyl)phenyl)-
CID 9842186
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 10664397
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine
CID 11743499
Fluorfenidine (18F)
CID 16005087
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine
CID 10087585
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
CID 10359504
2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 16005061
2-[2-Chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
2-(2-Chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265290
2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine
CID 46880337
N''-(2-Chloro-5-methanesulfinyl-phenyl)-N-(3-methanesulfinyl-phenyl)-N-methyl-guanidine
CID 44364816

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride (CID 45265608) is 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride is CSc1cccc(N(C)/C(N)=N/c2cc(S(C)=O)ccc2Cl)c1.Cl.
What is the InChIKey of 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride?
The InChIKey is NDFCKKANKJUJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS2.ClH/c1-20(11-5-4-6-12(9-11)22-2)16(18)19-15-10-13(23(3)21)7-8-14(15)17;/h4-10H,1-3H3,(H2,18,19);1H.
What are the key properties of 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride?
2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride has a molecular weight of 404.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 45265608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).