2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine

C15H18ClN3OS — CID 111822256

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(O)c2ccc(Cl)s2)cc1C
InChIInChI=1S/C15H18ClN3OS/c1-9-3-4-11(7-10(9)2)19-15(17)18-8-12(20)13-5-6-14(16)21-13/h3-7,12,20H,8H2,1-2H3,(H3,17,18,19)
InChIKeyUQQCBYNBEMPJBH-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.48
Rot. Bonds4

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111822256) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111822256
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(O)c2ccc(Cl)s2)cc1C
InChIInChI=1S/C15H18ClN3OS/c1-9-3-4-11(7-10(9)2)19-15(17)18-8-12(20)13-5-6-14(16)21-13/h3-7,12,20H,8H2,1-2H3,(H3,17,18,19)
InChIKeyUQQCBYNBEMPJBH-UHFFFAOYSA-N
XLogP3.48
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.48
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'}

Analyze 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine 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

2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537661
1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803076
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine (CID 111822256) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CC(O)c2ccc(Cl)s2)cc1C.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is UQQCBYNBEMPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-9-3-4-11(7-10(9)2)19-15(17)18-8-12(20)13-5-6-14(16)21-13/h3-7,12,20H,8H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 323.85 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111822256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).