3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H27ClIN3OS — CID 109385236

IUPAC3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(SC)c1cccc(Cl)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H26ClN3OS.HI/c1-19-17(21(2)11-13-7-8-22-12-13)20-10-16(23-3)14-5-4-6-15(18)9-14;/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,19,20);1H
InChIKeyBJHXVZDDHWVPLY-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.91
Rot. Bonds6

About 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385236) has the molecular formula C17H27ClIN3OS and a molecular weight of 483.85 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385236
Molecular FormulaC17H27ClIN3OS
Molecular Weight483.85 g/mol
Exact Mass483.06
IUPAC Name3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(SC)c1cccc(Cl)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H26ClN3OS.HI/c1-19-17(21(2)11-13-7-8-22-12-13)20-10-16(23-3)14-5-4-6-15(18)9-14;/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,19,20);1H
InChIKeyBJHXVZDDHWVPLY-UHFFFAOYSA-N
XLogP3.91
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382292
1,2-dimethyl-3-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382984
1,2-dimethyl-3-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386530
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421486
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385236) is 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(SC)c1cccc(Cl)c1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BJHXVZDDHWVPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3OS.HI/c1-19-17(21(2)11-13-7-8-22-12-13)20-10-16(23-3)14-5-4-6-15(18)9-14;/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 483.85 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).