2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine

C17H20ClN3S — CID 10359504

IUPAC2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H20ClN3S/c1-11-7-12(2)9-13(8-11)21(3)17(19)20-16-10-14(22-4)5-6-15(16)18/h5-10H,1-4H3,(H2,19,20)
InChIKeyPAHUUNCKISDXKU-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.76
Rot. Bonds3

About 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine

2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine (PubChem CID 10359504) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
PubChem CID10359504
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H20ClN3S/c1-11-7-12(2)9-13(8-11)21(3)17(19)20-16-10-14(22-4)5-6-15(16)18/h5-10H,1-4H3,(H2,19,20)
InChIKeyPAHUUNCKISDXKU-UHFFFAOYSA-N
XLogP4.76
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine?
The IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine (CID 10359504) is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine.
What is the SMILES notation for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine?
The canonical SMILES for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine is CSc1ccc(Cl)c(/N=C(\N)N(C)c2cc(C)cc(C)c2)c1.
What is the InChIKey of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine?
The InChIKey is PAHUUNCKISDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-11-7-12(2)9-13(8-11)21(3)17(19)20-16-10-14(22-4)5-6-15(16)18/h5-10H,1-4H3,(H2,19,20).
What are the key properties of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine?
2-(2-chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine has a molecular weight of 333.89 g/mol, XLogP of 4.76, 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-(3,5-dimethylphenyl)-1-methylguanidine is sourced from PubChem (CID 10359504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).