1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C14H24IN3O2S2 — CID 111894060

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-9-13-11(2)4-6-20-13)16-8-12-5-7-21(18,19)10-12;/h4,6,12H,3,5,7-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyQGTYCDZSKNRPFC-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.16
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111894060) has the molecular formula C14H24IN3O2S2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111894060
Molecular FormulaC14H24IN3O2S2
Molecular Weight457.40 g/mol
Exact Mass457.04
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-9-13-11(2)4-6-20-13)16-8-12-5-7-21(18,19)10-12;/h4,6,12H,3,5,7-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyQGTYCDZSKNRPFC-UHFFFAOYSA-N
XLogP2.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide 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)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178445
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404
2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111893672
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111893703
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109464809
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111893704
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584595

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111894060) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is QGTYCDZSKNRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-9-13-11(2)4-6-20-13)16-8-12-5-7-21(18,19)10-12;/h4,6,12H,3,5,7-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111894060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).