2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C19H24IN3O2S — CID 119146572

IUPAC2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2SCCc3ccccc32)c1.I
InChIInChI=1S/C19H23N3O2S.HI/c1-23-14-7-8-17(24-2)16(11-14)22-19(20)21-12-18-15-6-4-3-5-13(15)9-10-25-18;/h3-8,11,18H,9-10,12H2,1-2H3,(H3,20,21,22);1H
InChIKeyQUHUMUINTXVKSK-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.08
Rot. Bonds5

About 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 119146572) has the molecular formula C19H24IN3O2S and a molecular weight of 485.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID119146572
Molecular FormulaC19H24IN3O2S
Molecular Weight485.39 g/mol
Exact Mass485.06
IUPAC Name2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2SCCc3ccccc32)c1.I
InChIInChI=1S/C19H23N3O2S.HI/c1-23-14-7-8-17(24-2)16(11-14)22-19(20)21-12-18-15-6-4-3-5-13(15)9-10-25-18;/h3-8,11,18H,9-10,12H2,1-2H3,(H3,20,21,22);1H
InChIKeyQUHUMUINTXVKSK-UHFFFAOYSA-N
XLogP4.08
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111064688
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117183
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111022958
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
1-(2,5-dimethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 122097343
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117954
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 119146572) is 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC2SCCc3ccccc32)c1.I.
What is the InChIKey of 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is QUHUMUINTXVKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.HI/c1-23-14-7-8-17(24-2)16(11-14)22-19(20)21-12-18-15-6-4-3-5-13(15)9-10-25-18;/h3-8,11,18H,9-10,12H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 485.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119146572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).