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

C11H21F3IN3OS — CID 109472084

IUPAC1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3OS.HI/c1-2-15-9(16-5-3-11(12,13)14)17-7-10(18)4-6-19-8-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H
InChIKeyBCORUGYXQDBDCM-UHFFFAOYSA-N
MW427.27 g/mol
LogP1.98
Rot. Bonds5

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

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472084) has the molecular formula C11H21F3IN3OS and a molecular weight of 427.27 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472084
Molecular FormulaC11H21F3IN3OS
Molecular Weight427.27 g/mol
Exact Mass427.04
IUPAC Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3OS.HI/c1-2-15-9(16-5-3-11(12,13)14)17-7-10(18)4-6-19-8-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H
InChIKeyBCORUGYXQDBDCM-UHFFFAOYSA-N
XLogP1.98
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 51.98
H-Bond Donors ≤ 53
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

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111908024
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
2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474695
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473199
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111908222
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473208
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
N-ethyl-2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]acetamide
CID 109471873
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472084) is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCSC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is BCORUGYXQDBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3OS.HI/c1-2-15-9(16-5-3-11(12,13)14)17-7-10(18)4-6-19-8-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 427.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).