1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine

C12H18IN3S — CID 136925952

IUPAC1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCc1ccc(I)s1)NCC
InChIInChI=1S/C12H18IN3S/c1-3-8-15-12(14-4-2)16-9-7-10-5-6-11(13)17-10/h3,5-6H,1,4,7-9H2,2H3,(H2,14,15,16)
InChIKeyDJOHPVTUOUWQSN-UHFFFAOYSA-N
MW363.27 g/mol
LogP2.64
Rot. Bonds6

About 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine

1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 136925952) has the molecular formula C12H18IN3S and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID136925952
Molecular FormulaC12H18IN3S
Molecular Weight363.27 g/mol
Exact Mass363.03
IUPAC Name1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCc1ccc(I)s1)NCC
InChIInChI=1S/C12H18IN3S/c1-3-8-15-12(14-4-2)16-9-7-10-5-6-11(13)17-10/h3,5-6H,1,4,7-9H2,2H3,(H2,14,15,16)
InChIKeyDJOHPVTUOUWQSN-UHFFFAOYSA-N
XLogP2.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 52.64
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-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173
2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136702708
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
1-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925675
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-prop-2-enylguanidine
CID 136824011
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925979
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 136926052
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine (CID 136925952) is 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CCc1ccc(I)s1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is DJOHPVTUOUWQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3S/c1-3-8-15-12(14-4-2)16-9-7-10-5-6-11(13)17-10/h3,5-6H,1,4,7-9H2,2H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine?
1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 363.27 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(5-iodothiophen-2-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136925952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).