1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide

C18H25ClFIN4OS — CID 111702625

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C18H24ClFN4OS.HI/c1-4-21-18(23-11-15(25)16-7-8-17(19)26-16)22-10-12-5-6-14(24(2)3)13(20)9-12;/h5-9,15,25H,4,10-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyCESLWTXHVAFDCP-UHFFFAOYSA-N
MW526.85 g/mol
LogP4.01
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111702625) has the molecular formula C18H25ClFIN4OS and a molecular weight of 526.85 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111702625
Molecular FormulaC18H25ClFIN4OS
Molecular Weight526.85 g/mol
Exact Mass526.05
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C18H24ClFN4OS.HI/c1-4-21-18(23-11-15(25)16-7-8-17(19)26-16)22-10-12-5-6-14(24(2)3)13(20)9-12;/h5-9,15,25H,4,10-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyCESLWTXHVAFDCP-UHFFFAOYSA-N
XLogP4.01
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.85
LogP ≤ 54.01
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'}

Analyze 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111702327
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702285
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]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702401
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111990106
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111701903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111702625) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CESLWTXHVAFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4OS.HI/c1-4-21-18(23-11-15(25)16-7-8-17(19)26-16)22-10-12-5-6-14(24(2)3)13(20)9-12;/h5-9,15,25H,4,10-11H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 526.85 g/mol, XLogP of 4.01, 7 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]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111702625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).