1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

C14H18ClN5OS — CID 111371971

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCc1nc(C)no1
InChIInChI=1S/C14H18ClN5OS/c1-10-19-13(21-20-10)9-18-14(16-2)17-7-8-22-12-5-3-11(15)4-6-12/h3-6H,7-9H2,1-2H3,(H2,16,17,18)
InChIKeyPIPAGOUEJOHTHT-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.49
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 111371971) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID111371971
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCc1nc(C)no1
InChIInChI=1S/C14H18ClN5OS/c1-10-19-13(21-20-10)9-18-14(16-2)17-7-8-22-12-5-3-11(15)4-6-12/h3-6H,7-9H2,1-2H3,(H2,16,17,18)
InChIKeyPIPAGOUEJOHTHT-UHFFFAOYSA-N
XLogP2.49
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-chlorophenyl)sulfanylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111372070
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 75424993
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111196732
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626320
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111311102
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258831
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 111518212
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111265153
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111170573
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111372367
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 111371971) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is C/N=C(/NCCSc1ccc(Cl)cc1)NCc1nc(C)no1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is PIPAGOUEJOHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-10-19-13(21-20-10)9-18-14(16-2)17-7-8-22-12-5-3-11(15)4-6-12/h3-6H,7-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 339.85 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111371971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).