1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C14H24IN3OS — CID 111965734

IUPAC1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCc1cccs1.I
InChIInChI=1S/C14H23N3OS.HI/c1-2-15-13(17-10-14(11-18)6-7-14)16-8-5-12-4-3-9-19-12;/h3-4,9,18H,2,5-8,10-11H2,1H3,(H2,15,16,17);1H
InChIKeyKOOBNBVSCSXUHY-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.24
Rot. Bonds7

About 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111965734) has the molecular formula C14H24IN3OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111965734
Molecular FormulaC14H24IN3OS
Molecular Weight409.34 g/mol
Exact Mass409.07
IUPAC Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCc1cccs1.I
InChIInChI=1S/C14H23N3OS.HI/c1-2-15-13(17-10-14(11-18)6-7-14)16-8-5-12-4-3-9-19-12;/h3-4,9,18H,2,5-8,10-11H2,1H3,(H2,15,16,17);1H
InChIKeyKOOBNBVSCSXUHY-UHFFFAOYSA-N
XLogP2.24
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.24
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-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111785581
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111965631
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111965544
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111965714
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351456
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965701
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111965734) is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(CO)CC1)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KOOBNBVSCSXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.HI/c1-2-15-13(17-10-14(11-18)6-7-14)16-8-5-12-4-3-9-19-12;/h3-4,9,18H,2,5-8,10-11H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 409.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111965734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).