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

C12H26IN3O2S — CID 111908024

IUPAC1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCCOC.I
InChIInChI=1S/C12H25N3O2S.HI/c1-3-13-11(14-6-4-7-17-2)15-9-12(16)5-8-18-10-12;/h16H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyBZMMAEVOWQVKHU-UHFFFAOYSA-N
MW403.33 g/mol
LogP1.06
Rot. Bonds7

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

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111908024) has the molecular formula C12H26IN3O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111908024
Molecular FormulaC12H26IN3O2S
Molecular Weight403.33 g/mol
Exact Mass403.08
IUPAC Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCCOC.I
InChIInChI=1S/C12H25N3O2S.HI/c1-3-13-11(14-6-4-7-17-2)15-9-12(16)5-8-18-10-12;/h16H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyBZMMAEVOWQVKHU-UHFFFAOYSA-N
XLogP1.06
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472084
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404749
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
CID 111908037
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908692
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111908222
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975350
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
N-ethyl-2-[[ethylamino-(3-methoxypropylamino)methylidene]amino]acetamide;hydroiodide
CID 110975894
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111908024) is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCSC1)NCCCOC.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is BZMMAEVOWQVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S.HI/c1-3-13-11(14-6-4-7-17-2)15-9-12(16)5-8-18-10-12;/h16H,3-10H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 403.33 g/mol, XLogP of 1.06, 7 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-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111908024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).