3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C16H25N3O3S — CID 111272787

IUPAC3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C16H25N3O3S/c1-17-16(18-10-14-8-9-23(20,21)12-14)19(2)11-13-4-6-15(22-3)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,17,18)
InChIKeyYMJQUAZWPLELNC-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.14
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111272787) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111272787
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C16H25N3O3S/c1-17-16(18-10-14-8-9-23(20,21)12-14)19(2)11-13-4-6-15(22-3)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,17,18)
InChIKeyYMJQUAZWPLELNC-UHFFFAOYSA-N
XLogP1.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine 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-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272143
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111272852
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 94058786
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731568
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271457
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111271973
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111272787) is 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCC1CCS(=O)(=O)C1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is YMJQUAZWPLELNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-17-16(18-10-14-8-9-23(20,21)12-14)19(2)11-13-4-6-15(22-3)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,17,18).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 339.46 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111272787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).