2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine

C15H23N3OS — CID 95761125

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine
SMILESC=CCN/C(=N\C[C@@H]1CCCO1)N[C@@H](C)c1cccs1
InChIInChI=1S/C15H23N3OS/c1-3-8-16-15(17-11-13-6-4-9-19-13)18-12(2)14-7-5-10-20-14/h3,5,7,10,12-13H,1,4,6,8-9,11H2,2H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyNRVJHYWJUQTPLQ-STQMWFEESA-N
MW293.44 g/mol
LogP2.71
Rot. Bonds6

About 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine

2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine (PubChem CID 95761125) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine
PubChem CID95761125
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine
SMILESC=CCN/C(=N\C[C@@H]1CCCO1)N[C@@H](C)c1cccs1
InChIInChI=1S/C15H23N3OS/c1-3-8-16-15(17-11-13-6-4-9-19-13)18-12(2)14-7-5-10-20-14/h3,5,7,10,12-13H,1,4,6,8-9,11H2,2H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyNRVJHYWJUQTPLQ-STQMWFEESA-N
XLogP2.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.71
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

1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 75369619
(1R)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylethanamine
CID 81408382
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81409134
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine
CID 54713807
(1S)-N-(oxan-2-ylmethyl)-1-thiophen-2-ylethanamine
CID 81409334
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792265
N-(dithiophen-2-ylmethyl)-2-(oxolan-2-yl)acetamide
CID 56793867
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111666044
1-ethyl-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-prop-2-enylguanidine
CID 111965961

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine (CID 95761125) is 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine is C=CCN/C(=N\C[C@@H]1CCCO1)N[C@@H](C)c1cccs1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine?
The InChIKey is NRVJHYWJUQTPLQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H23N3OS/c1-3-8-16-15(17-11-13-6-4-9-19-13)18-12(2)14-7-5-10-20-14/h3,5,7,10,12-13H,1,4,6,8-9,11H2,2H3,(H2,16,17,18)/t12-,13-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine?
2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine has a molecular weight of 293.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine is sourced from PubChem (CID 95761125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).