1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C14H29IN4O2S — CID 111142706

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H28N4O2S.HI/c1-15-14(17-13-6-11-21(19,20)12-13)16-7-10-18-8-4-2-3-5-9-18;/h13H,2-12H2,1H3,(H2,15,16,17);1H
InChIKeyYXXJQIWAYJSURF-UHFFFAOYSA-N
MW444.38 g/mol
LogP0.83
Rot. Bonds4

About 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111142706) has the molecular formula C14H29IN4O2S and a molecular weight of 444.38 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111142706
Molecular FormulaC14H29IN4O2S
Molecular Weight444.38 g/mol
Exact Mass444.11
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H28N4O2S.HI/c1-15-14(17-13-6-11-21(19,20)12-13)16-7-10-18-8-4-2-3-5-9-18;/h13H,2-12H2,1H3,(H2,15,16,17);1H
InChIKeyYXXJQIWAYJSURF-UHFFFAOYSA-N
XLogP0.83
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 50.83
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-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;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-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111142009
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968383
1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111761116
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111142706) is 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCCCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is YXXJQIWAYJSURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S.HI/c1-15-14(17-13-6-11-21(19,20)12-13)16-7-10-18-8-4-2-3-5-9-18;/h13H,2-12H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 444.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111142706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).