2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine

C16H18ClN3OS2 — CID 23501353

IUPAC2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine
SMILESCSc1cccc(/N=C(\N)N(C)c2cccc(S(C)=O)c2)c1Cl
InChIInChI=1S/C16H18ClN3OS2/c1-20(11-6-4-7-12(10-11)23(3)21)16(18)19-13-8-5-9-14(22-2)15(13)17/h4-10H,1-3H3,(H2,18,19)
InChIKeyARGXPGFTMJULEP-UHFFFAOYSA-N
MW367.93 g/mol
LogP3.88
Rot. Bonds4

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

2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine (PubChem CID 23501353) has the molecular formula C16H18ClN3OS2 and a molecular weight of 367.93 g/mol. Its IUPAC name is 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine
PubChem CID23501353
Molecular FormulaC16H18ClN3OS2
Molecular Weight367.93 g/mol
Exact Mass367.06
IUPAC Name2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine
SMILESCSc1cccc(/N=C(\N)N(C)c2cccc(S(C)=O)c2)c1Cl
InChIInChI=1S/C16H18ClN3OS2/c1-20(11-6-4-7-12(10-11)23(3)21)16(18)19-13-8-5-9-14(22-2)15(13)17/h4-10H,1-3H3,(H2,18,19)
InChIKeyARGXPGFTMJULEP-UHFFFAOYSA-N
XLogP3.88
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.93
LogP ≤ 53.88
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-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine?
The IUPAC name of 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine (CID 23501353) is 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine.
What is the SMILES notation for 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine?
The canonical SMILES for 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine is CSc1cccc(/N=C(\N)N(C)c2cccc(S(C)=O)c2)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine?
The InChIKey is ARGXPGFTMJULEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS2/c1-20(11-6-4-7-12(10-11)23(3)21)16(18)19-13-8-5-9-14(22-2)15(13)17/h4-10H,1-3H3,(H2,18,19).
What are the key properties of 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine?
2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine has a molecular weight of 367.93 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine is sourced from PubChem (CID 23501353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).