1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C14H24IN3O2S2 — CID 111510683

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cc1cccs1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-11(8-13-4-3-6-20-13)9-16-14(15-2)17-12-5-7-21(18,19)10-12;/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyRSPBEIKZVUUOPO-UHFFFAOYSA-N
MW457.40 g/mol
LogP1.90
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111510683) has the molecular formula C14H24IN3O2S2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111510683
Molecular FormulaC14H24IN3O2S2
Molecular Weight457.40 g/mol
Exact Mass457.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cc1cccs1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-11(8-13-4-3-6-20-13)9-16-14(15-2)17-12-5-7-21(18,19)10-12;/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyRSPBEIKZVUUOPO-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-(2-methyl-3-thiophen-2-ylpropyl)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)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111141896
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111673542
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673715
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
1-butan-2-yl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111492237
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111510683) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)Cc1cccs1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is RSPBEIKZVUUOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.HI/c1-11(8-13-4-3-6-20-13)9-16-14(15-2)17-12-5-7-21(18,19)10-12;/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 1.90, 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)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111510683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).