1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine

C18H22ClN3S — CID 18751646

IUPAC1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine
SMILESCCSc1ccc(Cl)c(N(C)/C(N)=N/c2cccc(CC)c2)c1
InChIInChI=1S/C18H22ClN3S/c1-4-13-7-6-8-14(11-13)21-18(20)22(3)17-12-15(23-5-2)9-10-16(17)19/h6-12H,4-5H2,1-3H3,(H2,20,21)
InChIKeyIXJRUQGMELVDNB-UHFFFAOYSA-N
MW347.92 g/mol
LogP5.10
Rot. Bonds5

About 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine

1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine (PubChem CID 18751646) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine
PubChem CID18751646
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine
SMILESCCSc1ccc(Cl)c(N(C)/C(N)=N/c2cccc(CC)c2)c1
InChIInChI=1S/C18H22ClN3S/c1-4-13-7-6-8-14(11-13)21-18(20)22(3)17-12-15(23-5-2)9-10-16(17)19/h6-12H,4-5H2,1-3H3,(H2,20,21)
InChIKeyIXJRUQGMELVDNB-UHFFFAOYSA-N
XLogP5.10
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.92
LogP ≤ 55.10
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 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine?
The IUPAC name of 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine (CID 18751646) is 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine.
What is the SMILES notation for 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine?
The canonical SMILES for 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine is CCSc1ccc(Cl)c(N(C)/C(N)=N/c2cccc(CC)c2)c1.
What is the InChIKey of 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine?
The InChIKey is IXJRUQGMELVDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S/c1-4-13-7-6-8-14(11-13)21-18(20)22(3)17-12-15(23-5-2)9-10-16(17)19/h6-12H,4-5H2,1-3H3,(H2,20,21).
What are the key properties of 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine?
1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine has a molecular weight of 347.92 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethylsulfanylphenyl)-2-(3-ethylphenyl)-1-methylguanidine is sourced from PubChem (CID 18751646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).