1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C14H24IN3OS — CID 111999766

IUPAC1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC1(O)CCCC1.I
InChIInChI=1S/C14H23N3OS.HI/c1-2-15-13(16-9-12-5-8-19-10-12)17-11-14(18)6-3-4-7-14;/h5,8,10,18H,2-4,6-7,9,11H2,1H3,(H2,15,16,17);1H
InChIKeyIRIKPVKJNCXYKE-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.73
Rot. Bonds5

About 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111999766) has the molecular formula C14H24IN3OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111999766
Molecular FormulaC14H24IN3OS
Molecular Weight409.34 g/mol
Exact Mass409.07
IUPAC Name1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC1(O)CCCC1.I
InChIInChI=1S/C14H23N3OS.HI/c1-2-15-13(16-9-12-5-8-19-10-12)17-11-14(18)6-3-4-7-14;/h5,8,10,18H,2-4,6-7,9,11H2,1H3,(H2,15,16,17);1H
InChIKeyIRIKPVKJNCXYKE-UHFFFAOYSA-N
XLogP2.73
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.73
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-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939351
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111998892
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111999766) is 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC1(O)CCCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is IRIKPVKJNCXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.HI/c1-2-15-13(16-9-12-5-8-19-10-12)17-11-14(18)6-3-4-7-14;/h5,8,10,18H,2-4,6-7,9,11H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 409.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111999766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).