1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

C14H23ClIN3S — CID 111785810

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCSC)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C14H22ClN3S.HI/c1-16-14(17-8-4-10-19-2)18-9-7-12-5-3-6-13(15)11-12;/h3,5-6,11H,4,7-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyJWYRSEGTGKVLPW-UHFFFAOYSA-N
MW427.78 g/mol
LogP3.42
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111785810) has the molecular formula C14H23ClIN3S and a molecular weight of 427.78 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111785810
Molecular FormulaC14H23ClIN3S
Molecular Weight427.78 g/mol
Exact Mass427.03
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCSC)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C14H22ClN3S.HI/c1-16-14(17-8-4-10-19-2)18-9-7-12-5-3-6-13(15)11-12;/h3,5-6,11H,4,7-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyJWYRSEGTGKVLPW-UHFFFAOYSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111357830
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627456
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[2-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111842384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111785810) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(\NCCCSC)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is JWYRSEGTGKVLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S.HI/c1-16-14(17-8-4-10-19-2)18-9-7-12-5-3-6-13(15)11-12;/h3,5-6,11H,4,7-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 427.78 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111785810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).