1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

C17H23N5O2S — CID 111143556

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O2S/c1-2-18-17(21-14-8-9-25(23,24)12-14)20-11-16-19-10-15(22-16)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyMBXFMAQXHZZTIU-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.32
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111143556) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111143556
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O2S/c1-2-18-17(21-14-8-9-25(23,24)12-14)20-11-16-19-10-15(22-16)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyMBXFMAQXHZZTIU-UHFFFAOYSA-N
XLogP1.32
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
N-[2-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927710
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111141093
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141092
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111141665
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111143556) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is MBXFMAQXHZZTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-2-18-17(21-14-8-9-25(23,24)12-14)20-11-16-19-10-15(22-16)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,19,22)(H2,18,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 361.47 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111143556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).