2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine

C15H15ClIN3S — CID 11743499

IUPAC2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(I)c2)c1
InChIInChI=1S/C15H15ClIN3S/c1-20(11-5-3-4-10(17)8-11)15(18)19-14-9-12(21-2)6-7-13(14)16/h3-9H,1-2H3,(H2,18,19)
InChIKeyJXZXUBTXFUTIGN-UHFFFAOYSA-N
MW431.73 g/mol
LogP4.75
Rot. Bonds3

About 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine

2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine (PubChem CID 11743499) has the molecular formula C15H15ClIN3S and a molecular weight of 431.73 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine
PubChem CID11743499
Molecular FormulaC15H15ClIN3S
Molecular Weight431.73 g/mol
Exact Mass430.97
IUPAC Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(I)c2)c1
InChIInChI=1S/C15H15ClIN3S/c1-20(11-5-3-4-10(17)8-11)15(18)19-14-9-12(21-2)6-7-13(14)16/h3-9H,1-2H3,(H2,18,19)
InChIKeyJXZXUBTXFUTIGN-UHFFFAOYSA-N
XLogP4.75
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.73
LogP ≤ 54.75
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine?
The IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine (CID 11743499) is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine.
What is the SMILES notation for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine?
The canonical SMILES for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine is CSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(I)c2)c1.
What is the InChIKey of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine?
The InChIKey is JXZXUBTXFUTIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClIN3S/c1-20(11-5-3-4-10(17)8-11)15(18)19-14-9-12(21-2)6-7-13(14)16/h3-9H,1-2H3,(H2,18,19).
What are the key properties of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine?
2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine has a molecular weight of 431.73 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine is sourced from PubChem (CID 11743499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).