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

C16H21N3OS — CID 111356514

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc(C)s1)NCCc1ccco1
InChIInChI=1S/C16H21N3OS/c1-3-9-17-16(18-10-8-14-5-4-11-20-14)19-12-15-7-6-13(2)21-15/h3-7,11H,1,8-10,12H2,2H3,(H2,17,18,19)
InChIKeyRPMILNNNOGNWPU-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.11
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 111356514) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
PubChem CID111356514
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc(C)s1)NCCc1ccco1
InChIInChI=1S/C16H21N3OS/c1-3-9-17-16(18-10-8-14-5-4-11-20-14)19-12-15-7-6-13(2)21-15/h3-7,11H,1,8-10,12H2,2H3,(H2,17,18,19)
InChIKeyRPMILNNNOGNWPU-UHFFFAOYSA-N
XLogP3.11
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
1-[2-(furan-2-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111707272
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110059561
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine (CID 111356514) is 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccc(C)s1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is RPMILNNNOGNWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-9-17-16(18-10-8-14-5-4-11-20-14)19-12-15-7-6-13(2)21-15/h3-7,11H,1,8-10,12H2,2H3,(H2,17,18,19).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine?
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 303.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111356514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).