2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H22IN3OS — CID 136920970

IUPAC2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)N(C)Cc1ccsc1.I
InChIInChI=1S/C16H21N3OS.HI/c1-3-8-17-16(18-9-6-15-5-4-10-20-15)19(2)12-14-7-11-21-13-14;/h3-5,7,10-11,13H,1,6,8-9,12H2,2H3,(H,17,18);1H
InChIKeyKPCQAZSDIBHPRB-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.77
Rot. Bonds7

About 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 136920970) has the molecular formula C16H22IN3OS and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID136920970
Molecular FormulaC16H22IN3OS
Molecular Weight431.34 g/mol
Exact Mass431.05
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)N(C)Cc1ccsc1.I
InChIInChI=1S/C16H21N3OS.HI/c1-3-8-17-16(18-9-6-15-5-4-10-20-15)19(2)12-14-7-11-21-13-14;/h3-5,7,10-11,13H,1,6,8-9,12H2,2H3,(H,17,18);1H
InChIKeyKPCQAZSDIBHPRB-UHFFFAOYSA-N
XLogP3.77
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 110053723
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111375939
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 136920710
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide
CID 110061373
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 136922975
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518228
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
CID 136922944
1-methyl-2-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine
CID 75371819
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136920644
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110056961
3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 110057732

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 136920970) is 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is C=CCN/C(=N\CCc1ccco1)N(C)Cc1ccsc1.I.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KPCQAZSDIBHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.HI/c1-3-8-17-16(18-9-6-15-5-4-10-20-15)19(2)12-14-7-11-21-13-14;/h3-5,7,10-11,13H,1,6,8-9,12H2,2H3,(H,17,18);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 136920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).