2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

C16H18BrN3S2 — CID 10620755

IUPAC2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Br)c1
InChIInChI=1S/C16H18BrN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
InChIKeyGGMIXZOQMFGBLV-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.98
Rot. Bonds4

About 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 10620755) has the molecular formula C16H18BrN3S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID10620755
Molecular FormulaC16H18BrN3S2
Molecular Weight396.38 g/mol
Exact Mass395.01
IUPAC Name2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Br)c1
InChIInChI=1S/C16H18BrN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
InChIKeyGGMIXZOQMFGBLV-UHFFFAOYSA-N
XLogP4.98
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.98
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-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 10620755) is 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Br)c1.
What is the InChIKey of 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is GGMIXZOQMFGBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19).
What are the key properties of 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 396.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 10620755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).