1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C15H25IN4OS — CID 111908222

IUPAC1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCc1ccccn1.I
InChIInChI=1S/C15H24N4OS.HI/c1-2-16-14(19-11-15(20)7-10-21-12-15)18-9-6-13-5-3-4-8-17-13;/h3-5,8,20H,2,6-7,9-12H2,1H3,(H2,16,18,19);1H
InChIKeyASMWFAKNIZJZAC-UHFFFAOYSA-N
MW436.36 g/mol
LogP1.67
Rot. Bonds6

About 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111908222) has the molecular formula C15H25IN4OS and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111908222
Molecular FormulaC15H25IN4OS
Molecular Weight436.36 g/mol
Exact Mass436.08
IUPAC Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCc1ccccn1.I
InChIInChI=1S/C15H24N4OS.HI/c1-2-16-14(19-11-15(20)7-10-21-12-15)18-9-6-13-5-3-4-8-17-13;/h3-5,8,20H,2,6-7,9-12H2,1H3,(H2,16,18,19);1H
InChIKeyASMWFAKNIZJZAC-UHFFFAOYSA-N
XLogP1.67
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
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-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111965544
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908692
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111828431
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191642
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472084
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111908024
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111908222) is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCSC1)NCCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ASMWFAKNIZJZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.HI/c1-2-16-14(19-11-15(20)7-10-21-12-15)18-9-6-13-5-3-4-8-17-13;/h3-5,8,20H,2,6-7,9-12H2,1H3,(H2,16,18,19);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111908222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).