1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C14H19ClIN3OS2 — CID 111502234

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C14H18ClN3OS2.HI/c1-2-16-14(17-8-10-4-3-7-20-10)18-9-11(19)12-5-6-13(15)21-12;/h3-7,11,19H,2,8-9H2,1H3,(H2,16,17,18);1H
InChIKeyPGOFXZSHIBAVTC-UHFFFAOYSA-N
MW471.82 g/mol
LogP3.87
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111502234) has the molecular formula C14H19ClIN3OS2 and a molecular weight of 471.82 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111502234
Molecular FormulaC14H19ClIN3OS2
Molecular Weight471.82 g/mol
Exact Mass470.97
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C14H18ClN3OS2.HI/c1-2-16-14(17-8-10-4-3-7-20-10)18-9-11(19)12-5-6-13(15)21-12;/h3-7,11,19H,2,8-9H2,1H3,(H2,16,17,18);1H
InChIKeyPGOFXZSHIBAVTC-UHFFFAOYSA-N
XLogP3.87
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 53.87
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111702011
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491493
2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701895
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502428
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111502249
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111502234) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PGOFXZSHIBAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS2.HI/c1-2-16-14(17-8-10-4-3-7-20-10)18-9-11(19)12-5-6-13(15)21-12;/h3-7,11,19H,2,8-9H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 471.82 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111502234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).