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

C15H24IN3OS — CID 75369619

IUPAC1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cccs1)NCCC1CCCO1.I
InChIInChI=1S/C15H23N3OS.HI/c1-2-8-16-15(18-12-14-6-4-11-20-14)17-9-7-13-5-3-10-19-13;/h2,4,6,11,13H,1,3,5,7-10,12H2,(H2,16,17,18);1H
InChIKeyOQRHAJAYJYHCNW-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.16
Rot. Bonds7

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

1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 75369619) has the molecular formula C15H24IN3OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID75369619
Molecular FormulaC15H24IN3OS
Molecular Weight421.35 g/mol
Exact Mass421.07
IUPAC Name1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cccs1)NCCC1CCCO1.I
InChIInChI=1S/C15H23N3OS.HI/c1-2-8-16-15(18-12-14-6-4-11-20-14)17-9-7-13-5-3-10-19-13;/h2,4,6,11,13H,1,3,5,7-10,12H2,(H2,16,17,18);1H
InChIKeyOQRHAJAYJYHCNW-UHFFFAOYSA-N
XLogP3.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.16
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-3-[2-(oxolan-2-ylmethoxy)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 75423689
2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine
CID 95761125
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 75532729
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012495
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
2-benzyl-1-[2-(oxolan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)guanidine
CID 75532700
1-(3-cyclopropylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794805
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 75369619) is 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is C=CCN/C(=N\Cc1cccs1)NCCC1CCCO1.I.
What is the InChIKey of 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OQRHAJAYJYHCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.HI/c1-2-8-16-15(18-12-14-6-4-11-20-14)17-9-7-13-5-3-10-19-13;/h2,4,6,11,13H,1,3,5,7-10,12H2,(H2,16,17,18);1H.
What are the key properties of 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 421.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 75369619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).