2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C17H20BrCl2N3S — CID 45262122

IUPAC2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(Br)c2Cl)c1.Cl
InChIInChI=1S/C17H19BrClN3S.ClH/c1-4-11-6-5-7-12(8-11)22(2)17(20)21-15-10-13(23-3)9-14(18)16(15)19;/h5-10H,4H2,1-3H3,(H2,20,21);1H
InChIKeyYKRWTNMAVHDPNE-UHFFFAOYSA-N
MW449.25 g/mol
LogP5.89
Rot. Bonds4

About 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262122) has the molecular formula C17H20BrCl2N3S and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262122
Molecular FormulaC17H20BrCl2N3S
Molecular Weight449.25 g/mol
Exact Mass446.99
IUPAC Name2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(Br)c2Cl)c1.Cl
InChIInChI=1S/C17H19BrClN3S.ClH/c1-4-11-6-5-7-12(8-11)22(2)17(20)21-15-10-13(23-3)9-14(18)16(15)19;/h5-10H,4H2,1-3H3,(H2,20,21);1H
InChIKeyYKRWTNMAVHDPNE-UHFFFAOYSA-N
XLogP5.89
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 55.89
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-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262122) is 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(Br)c2Cl)c1.Cl.
What is the InChIKey of 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is YKRWTNMAVHDPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3S.ClH/c1-4-11-6-5-7-12(8-11)22(2)17(20)21-15-10-13(23-3)9-14(18)16(15)19;/h5-10H,4H2,1-3H3,(H2,20,21);1H.
What are the key properties of 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 449.25 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).