1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C15H26IN3OS — CID 109383025

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)c1ccsc1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H25N3OS.HI/c1-12(14-5-7-20-11-14)8-17-15(16-2)18(3)9-13-4-6-19-10-13;/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,16,17);1H
InChIKeyPKNUQIQOVIATCS-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.01
Rot. Bonds5

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 109383025) has the molecular formula C15H26IN3OS and a molecular weight of 423.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID109383025
Molecular FormulaC15H26IN3OS
Molecular Weight423.36 g/mol
Exact Mass423.08
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)c1ccsc1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H25N3OS.HI/c1-12(14-5-7-20-11-14)8-17-15(16-2)18(3)9-13-4-6-19-10-13;/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,16,17);1H
InChIKeyPKNUQIQOVIATCS-UHFFFAOYSA-N
XLogP3.01
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.01
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-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
1,2-dimethyl-3-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382984
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
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-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383243
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385236
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382292
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
CID 109384537
3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383921

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 109383025) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCC(C)c1ccsc1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is PKNUQIQOVIATCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.HI/c1-12(14-5-7-20-11-14)8-17-15(16-2)18(3)9-13-4-6-19-10-13;/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,16,17);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 423.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109383025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).