2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C18H23Cl2N3S2 — CID 45262094

IUPAC2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(SC)c2Cl)c1.Cl
InChIInChI=1S/C18H22ClN3S2.ClH/c1-5-12-7-6-8-13(9-12)22(2)18(20)21-15-10-14(23-3)11-16(24-4)17(15)19;/h6-11H,5H2,1-4H3,(H2,20,21);1H
InChIKeyXSNBYAYCLAVWLE-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.85
Rot. Bonds5

About 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262094) has the molecular formula C18H23Cl2N3S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262094
Molecular FormulaC18H23Cl2N3S2
Molecular Weight416.44 g/mol
Exact Mass415.07
IUPAC Name2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(SC)c2Cl)c1.Cl
InChIInChI=1S/C18H22ClN3S2.ClH/c1-5-12-7-6-8-13(9-12)22(2)18(20)21-15-10-14(23-3)11-16(24-4)17(15)19;/h6-11H,5H2,1-4H3,(H2,20,21);1H
InChIKeyXSNBYAYCLAVWLE-UHFFFAOYSA-N
XLogP5.85
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262094) is 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(SC)c2Cl)c1.Cl.
What is the InChIKey of 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is XSNBYAYCLAVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S2.ClH/c1-5-12-7-6-8-13(9-12)22(2)18(20)21-15-10-14(23-3)11-16(24-4)17(15)19;/h6-11H,5H2,1-4H3,(H2,20,21);1H.
What are the key properties of 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 416.44 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).