1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H29ClIN3OS — CID 111514637

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H28ClN3OS.HI/c1-4-20-17(21-14-18(24-3)9-11-23-12-10-18)22(2)13-15-7-5-6-8-16(15)19;/h5-8H,4,9-14H2,1-3H3,(H,20,21);1H
InChIKeyPSBIQGYGJQOGSF-UHFFFAOYSA-N
MW497.87 g/mol
LogP4.27
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111514637) has the molecular formula C18H29ClIN3OS and a molecular weight of 497.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111514637
Molecular FormulaC18H29ClIN3OS
Molecular Weight497.87 g/mol
Exact Mass497.08
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H28ClN3OS.HI/c1-4-20-17(21-14-18(24-3)9-11-23-12-10-18)22(2)13-15-7-5-6-8-16(15)19;/h5-8H,4,9-14H2,1-3H3,(H,20,21);1H
InChIKeyPSBIQGYGJQOGSF-UHFFFAOYSA-N
XLogP4.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
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'}

Analyze 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514353
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514647
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111514648
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514701
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
CID 111306354
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514361
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111294587
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111514637) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PSBIQGYGJQOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OS.HI/c1-4-20-17(21-14-18(24-3)9-11-23-12-10-18)22(2)13-15-7-5-6-8-16(15)19;/h5-8H,4,9-14H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 497.87 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).