1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C14H20ClN3S — CID 111175071

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCc1ccccc1Cl
InChIInChI=1S/C14H20ClN3S/c1-3-9-19-10-8-17-14(16-2)18-11-12-6-4-5-7-13(12)15/h3-7H,1,8-11H2,2H3,(H2,16,17,18)
InChIKeyUTGUMUFUNZQMAM-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.92
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111175071) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111175071
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCc1ccccc1Cl
InChIInChI=1S/C14H20ClN3S/c1-3-9-19-10-8-17-14(16-2)18-11-12-6-4-5-7-13(12)15/h3-7H,1,8-11H2,2H3,(H2,16,17,18)
InChIKeyUTGUMUFUNZQMAM-UHFFFAOYSA-N
XLogP2.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.92
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111340154
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111901090
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111948705
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111761765
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111890085
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-chlorophenyl)methyl]-3-(2-cyclopropylethyl)-2-methylguanidine
CID 111604959
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111175071) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is UTGUMUFUNZQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-3-9-19-10-8-17-14(16-2)18-11-12-6-4-5-7-13(12)15/h3-7H,1,8-11H2,2H3,(H2,16,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 297.86 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111175071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).