2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

C15H15Cl2N3S2 — CID 70669594

IUPAC2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)C(=NCl)Nc2cc(S)ccc2Cl)c1
InChIInChI=1S/C15H15Cl2N3S2/c1-20(10-4-3-5-12(8-10)22-2)15(19-17)18-14-9-11(21)6-7-13(14)16/h3-9,21H,1-2H3,(H,18,19)
InChIKeyQIIBLKCNMMWWDY-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.41
Rot. Bonds3

About 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 70669594) has the molecular formula C15H15Cl2N3S2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID70669594
Molecular FormulaC15H15Cl2N3S2
Molecular Weight372.35 g/mol
Exact Mass371.01
IUPAC Name2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)C(=NCl)Nc2cc(S)ccc2Cl)c1
InChIInChI=1S/C15H15Cl2N3S2/c1-20(10-4-3-5-12(8-10)22-2)15(19-17)18-14-9-11(21)6-7-13(14)16/h3-9,21H,1-2H3,(H,18,19)
InChIKeyQIIBLKCNMMWWDY-UHFFFAOYSA-N
XLogP5.41
TPSA27.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 70669594) is 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N(C)C(=NCl)Nc2cc(S)ccc2Cl)c1.
What is the InChIKey of 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is QIIBLKCNMMWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S2/c1-20(10-4-3-5-12(8-10)22-2)15(19-17)18-14-9-11(21)6-7-13(14)16/h3-9,21H,1-2H3,(H,18,19).
What are the key properties of 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 372.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-chloro-5-sulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 70669594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).