1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C17H26ClN3OS — CID 111514648

IUPAC1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H26ClN3OS/c1-19-16(20-13-17(23-3)8-10-22-11-9-17)21(2)12-14-6-4-5-7-15(14)18/h4-7H,8-13H2,1-3H3,(H,19,20)
InChIKeyWWLRKIKJJRGAKN-UHFFFAOYSA-N
MW355.94 g/mol
LogP3.26
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111514648) has the molecular formula C17H26ClN3OS and a molecular weight of 355.94 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111514648
Molecular FormulaC17H26ClN3OS
Molecular Weight355.94 g/mol
Exact Mass355.15
IUPAC Name1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H26ClN3OS/c1-19-16(20-13-17(23-3)8-10-22-11-9-17)21(2)12-14-6-4-5-7-15(14)18/h4-7H,8-13H2,1-3H3,(H,19,20)
InChIKeyWWLRKIKJJRGAKN-UHFFFAOYSA-N
XLogP3.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 53.26
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'}

Analyze 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)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

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514647
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-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514637
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-(naphthalen-2-ylmethyl)guanidine
CID 119139706
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519504
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111294830
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111520774
1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
CID 119131610
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514353
1-[(2-chlorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119154786

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111514648) is 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is C/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is WWLRKIKJJRGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3OS/c1-19-16(20-13-17(23-3)8-10-22-11-9-17)21(2)12-14-6-4-5-7-15(14)18/h4-7H,8-13H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 355.94 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111514648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).