1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H30IN3O3S — CID 111689985

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H29N3O3S.HI/c1-19-17(21-13-18(25-4)7-9-24-10-8-18)20-12-14-5-6-15(22-2)11-16(14)23-3;/h5-6,11H,7-10,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyAPAZKNMDRREHRU-UHFFFAOYSA-N
MW495.43 g/mol
LogP2.90
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111689985) has the molecular formula C18H30IN3O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111689985
Molecular FormulaC18H30IN3O3S
Molecular Weight495.43 g/mol
Exact Mass495.11
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H29N3O3S.HI/c1-19-17(21-13-18(25-4)7-9-24-10-8-18)20-12-14-5-6-15(22-2)11-16(14)23-3;/h5-6,11H,7-10,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyAPAZKNMDRREHRU-UHFFFAOYSA-N
XLogP2.90
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111878587
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111516379
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-(2,4-dimethoxyphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267384
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515106
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111689985) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)cc1OC)NCC1(SC)CCOCC1.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is APAZKNMDRREHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.HI/c1-19-17(21-13-18(25-4)7-9-24-10-8-18)20-12-14-5-6-15(22-2)11-16(14)23-3;/h5-6,11H,7-10,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 495.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111689985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).