1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine

C12H17N3O2S — CID 62361395

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine
SMILESCN(/C(N)=N/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O2S/c1-15(11-7-8-18(16,17)9-11)12(13)14-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,13,14)
InChIKeyBFOIOKHMFFZTIR-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.75
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine

1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine (PubChem CID 62361395) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine
PubChem CID62361395
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine
SMILESCN(/C(N)=N/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O2S/c1-15(11-7-8-18(16,17)9-11)12(13)14-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,13,14)
InChIKeyBFOIOKHMFFZTIR-UHFFFAOYSA-N
XLogP0.75
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.75
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-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine 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-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 51274597
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2672919

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine (CID 62361395) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine is CN(/C(N)=N/c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine?
The InChIKey is BFOIOKHMFFZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-15(11-7-8-18(16,17)9-11)12(13)14-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine?
1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine has a molecular weight of 267.35 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-2-phenylguanidine is sourced from PubChem (CID 62361395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).