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

C14H22IN3O3S — CID 111601195

IUPAC1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCSC2)cc1OC.I
InChIInChI=1S/C14H21N3O3S.HI/c1-19-11-4-3-10(7-12(11)20-2)17-13(15)16-8-14(18)5-6-21-9-14;/h3-4,7,18H,5-6,8-9H2,1-2H3,(H3,15,16,17);1H
InChIKeyHVCWEBNBAOWYFR-UHFFFAOYSA-N
MW439.32 g/mol
LogP1.92
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111601195) has the molecular formula C14H22IN3O3S and a molecular weight of 439.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111601195
Molecular FormulaC14H22IN3O3S
Molecular Weight439.32 g/mol
Exact Mass439.04
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(O)CCSC2)cc1OC.I
InChIInChI=1S/C14H21N3O3S.HI/c1-19-11-4-3-10(7-12(11)20-2)17-13(15)16-8-14(18)5-6-21-9-14;/h3-4,7,18H,5-6,8-9H2,1-2H3,(H3,15,16,17);1H
InChIKeyHVCWEBNBAOWYFR-UHFFFAOYSA-N
XLogP1.92
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
CID 120602960
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide (CID 111601195) is 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2(O)CCSC2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HVCWEBNBAOWYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.HI/c1-19-11-4-3-10(7-12(11)20-2)17-13(15)16-8-14(18)5-6-21-9-14;/h3-4,7,18H,5-6,8-9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 439.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).