1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine

C16H18ClN3OS — CID 111033100

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCSc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClN3OS/c1-21-15-8-7-12(11-14(15)17)20-16(18)19-9-10-22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,20)
InChIKeyVNAAMCASAHVDMC-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.87
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine

1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine (PubChem CID 111033100) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
PubChem CID111033100
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCSc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClN3OS/c1-21-15-8-7-12(11-14(15)17)20-16(18)19-9-10-22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,20)
InChIKeyVNAAMCASAHVDMC-UHFFFAOYSA-N
XLogP3.87
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032792
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811222
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033070
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine (CID 111033100) is 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine is COc1ccc(N/C(N)=N/CCSc2ccccc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine?
The InChIKey is VNAAMCASAHVDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-21-15-8-7-12(11-14(15)17)20-16(18)19-9-10-22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine?
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine has a molecular weight of 335.86 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111033100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).