1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

C20H28N4S2 — CID 111956897

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(N3CCSCC3)cc2)s1
InChIInChI=1S/C20H28N4S2/c1-3-18-8-9-19(26-18)15-23-20(21-2)22-14-16-4-6-17(7-5-16)24-10-12-25-13-11-24/h4-9H,3,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyDKKIJZSAGPJCHC-UHFFFAOYSA-N
MW388.61 g/mol
LogP3.73
Rot. Bonds6

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111956897) has the molecular formula C20H28N4S2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111956897
Molecular FormulaC20H28N4S2
Molecular Weight388.61 g/mol
Exact Mass388.18
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(N3CCSCC3)cc2)s1
InChIInChI=1S/C20H28N4S2/c1-3-18-8-9-19(26-18)15-23-20(21-2)22-14-16-4-6-17(7-5-16)24-10-12-25-13-11-24/h4-9H,3,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyDKKIJZSAGPJCHC-UHFFFAOYSA-N
XLogP3.73
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]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-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111852966
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111356260
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551540
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111956897) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is CCc1ccc(CN/C(=N\C)NCc2ccc(N3CCSCC3)cc2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is DKKIJZSAGPJCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S2/c1-3-18-8-9-19(26-18)15-23-20(21-2)22-14-16-4-6-17(7-5-16)24-10-12-25-13-11-24/h4-9H,3,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 388.61 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111956897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).