1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C12H20IN3S — CID 110983173

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(C)s1)NCC.I
InChIInChI=1S/C12H19N3S.HI/c1-4-8-14-12(13-5-2)15-9-11-7-6-10(3)16-11;/h4,6-7H,1,5,8-9H2,2-3H3,(H2,13,14,15);1H
InChIKeyCBPGXMGAJSWMIP-UHFFFAOYSA-N
MW365.28 g/mol
LogP2.92
Rot. Bonds5

About 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110983173) has the molecular formula C12H20IN3S and a molecular weight of 365.28 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110983173
Molecular FormulaC12H20IN3S
Molecular Weight365.28 g/mol
Exact Mass365.04
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(C)s1)NCC.I
InChIInChI=1S/C12H19N3S.HI/c1-4-8-14-12(13-5-2)15-9-11-7-6-10(3)16-11;/h4,6-7H,1,5,8-9H2,2-3H3,(H2,13,14,15);1H
InChIKeyCBPGXMGAJSWMIP-UHFFFAOYSA-N
XLogP2.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898430
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111245284
1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136925952
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899438
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982514
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110983173) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1ccc(C)s1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CBPGXMGAJSWMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S.HI/c1-4-8-14-12(13-5-2)15-9-11-7-6-10(3)16-11;/h4,6-7H,1,5,8-9H2,2-3H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 365.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110983173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).