2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

C16H24Cl2IN3O2S — CID 119139892

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H23Cl2N3O2S.HI/c1-11(2)21-16(19-8-12-5-6-24(22,23)10-12)20-9-13-3-4-14(17)7-15(13)18;/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H2,19,20,21);1H
InChIKeyLVEYBEKJDRVHLA-UHFFFAOYSA-N
MW520.26 g/mol
LogP3.49
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 119139892) has the molecular formula C16H24Cl2IN3O2S and a molecular weight of 520.26 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID119139892
Molecular FormulaC16H24Cl2IN3O2S
Molecular Weight520.26 g/mol
Exact Mass519.00
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H23Cl2N3O2S.HI/c1-11(2)21-16(19-8-12-5-6-24(22,23)10-12)20-9-13-3-4-14(17)7-15(13)18;/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H2,19,20,21);1H
InChIKeyLVEYBEKJDRVHLA-UHFFFAOYSA-N
XLogP3.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.26
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
CID 119129865
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86878319
(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495952

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 119139892) is 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is CC(C)N/C(=N\Cc1ccc(Cl)cc1Cl)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is LVEYBEKJDRVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2S.HI/c1-11(2)21-16(19-8-12-5-6-24(22,23)10-12)20-9-13-3-4-14(17)7-15(13)18;/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 520.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 119139892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).