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'}

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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).