1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H30IN3OS — CID 111514361

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C18H29N3OS.HI/c1-15-7-5-6-8-16(15)13-21(3)17(19-2)20-14-18(23-4)9-11-22-12-10-18;/h5-8H,9-14H2,1-4H3,(H,19,20);1H
InChIKeyAEEUIPRZETXLGV-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.53
Rot. Bonds5

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

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111514361) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111514361
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C18H29N3OS.HI/c1-15-7-5-6-8-16(15)13-21(3)17(19-2)20-14-18(23-4)9-11-22-12-10-18;/h5-8H,9-14H2,1-4H3,(H,19,20);1H
InChIKeyAEEUIPRZETXLGV-UHFFFAOYSA-N
XLogP3.53
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.53
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'}

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Related Compounds

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
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514353
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-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111520774
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111287453
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514637
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111287088

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111514361) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is AEEUIPRZETXLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-15-7-5-6-8-16(15)13-21(3)17(19-2)20-14-18(23-4)9-11-22-12-10-18;/h5-8H,9-14H2,1-4H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111514361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).