1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C18H30IN3O2S — CID 111241162

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-6-12-24-13-10-20-18(19-2)21(3)11-9-15-7-8-16(22-4)17(14-15)23-5;/h6-8,14H,1,9-13H2,2-5H3,(H,19,20);1H
InChIKeyTUWVNAJGLHNXIC-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.29
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111241162) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111241162
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H29N3O2S.HI/c1-6-12-24-13-10-20-18(19-2)21(3)11-9-15-7-8-16(22-4)17(14-15)23-5;/h6-8,14H,1,9-13H2,2-5H3,(H,19,20);1H
InChIKeyTUWVNAJGLHNXIC-UHFFFAOYSA-N
XLogP3.29
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
CID 111089530
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111241476
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111241822
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241858
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111241162) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is TUWVNAJGLHNXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-6-12-24-13-10-20-18(19-2)21(3)11-9-15-7-8-16(22-4)17(14-15)23-5;/h6-8,14H,1,9-13H2,2-5H3,(H,19,20);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111241162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).