1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C12H20IN3O2S2 — CID 111142188

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C12H19N3O2S2.HI/c1-9-3-4-11(18-9)7-14-12(13-2)15-10-5-6-19(16,17)8-10;/h3-4,10H,5-8H2,1-2H3,(H2,13,14,15);1H
InChIKeyXPBDMGMEVHIQJC-UHFFFAOYSA-N
MW429.35 g/mol
LogP1.53
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111142188) has the molecular formula C12H20IN3O2S2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111142188
Molecular FormulaC12H20IN3O2S2
Molecular Weight429.35 g/mol
Exact Mass429.00
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C12H19N3O2S2.HI/c1-9-3-4-11(18-9)7-14-12(13-2)15-10-5-6-19(16,17)8-10;/h3-4,10H,5-8H2,1-2H3,(H2,13,14,15);1H
InChIKeyXPBDMGMEVHIQJC-UHFFFAOYSA-N
XLogP1.53
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 51.53
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)-2-methyl-3-[(5-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)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119154470
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141536
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 94200158
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111968391
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111142188) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)s1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XPBDMGMEVHIQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2.HI/c1-9-3-4-11(18-9)7-14-12(13-2)15-10-5-6-19(16,17)8-10;/h3-4,10H,5-8H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 1.53, 3 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)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111142188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).