ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide

C9H17IN2S — CID 173452158

IUPACethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide
SMILESC=CC/N=C(/NCC=C)SCC.I
InChIInChI=1S/C9H16N2S.HI/c1-4-7-10-9(12-6-3)11-8-5-2;/h4-5H,1-2,6-8H2,3H3,(H,10,11);1H
InChIKeyPDZSPRVBCVFAQG-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.68
Rot. Bonds5

About ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide

ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide (PubChem CID 173452158) has the molecular formula C9H17IN2S and a molecular weight of 312.22 g/mol. Its IUPAC name is ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide
PubChem CID173452158
Molecular FormulaC9H17IN2S
Molecular Weight312.22 g/mol
Exact Mass312.02
IUPAC Nameethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide
SMILESC=CC/N=C(/NCC=C)SCC.I
InChIInChI=1S/C9H16N2S.HI/c1-4-7-10-9(12-6-3)11-8-5-2;/h4-5H,1-2,6-8H2,3H3,(H,10,11);1H
InChIKeyPDZSPRVBCVFAQG-UHFFFAOYSA-N
XLogP2.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;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

5-methylidene-N-prop-2-enyl-4H-1,3-thiazol-2-amine
CID 70560695
2-Allyliminotetrahydrothiazole
CID 588291
3-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylpropyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 20442839
2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 54466621
2-prop-2-enylsulfanyl-4,5-dihydro-1H-imidazole;hydroiodide
CID 70394470
methyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 88476825
[Ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide
CID 88812386
prop-1-enyl N-ethyl-N'-methylcarbamimidothioate
CID 124018626
2-aminoethyl N'-heptyl-N-prop-2-enylcarbamimidothioate;dihydrobromide
CID 140328720
methyl N'-methyl-N-prop-2-enylcarbamimidothioate
CID 144497619
prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate
CID 146336498
[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium
CID 4065011

Frequently Asked Questions

What is the IUPAC name of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide?
The IUPAC name of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide (CID 173452158) is ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide is C=CC/N=C(/NCC=C)SCC.I.
What is the InChIKey of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide?
The InChIKey is PDZSPRVBCVFAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.HI/c1-4-7-10-9(12-6-3)11-8-5-2;/h4-5H,1-2,6-8H2,3H3,(H,10,11);1H.
What are the key properties of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide?
ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide has a molecular weight of 312.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 173452158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).