1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C12H25IN4O2S2 — CID 136926198

IUPAC1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N/CCS(=O)(=O)N1CCSCC1)NCC.I
InChIInChI=1S/C12H24N4O2S2.HI/c1-3-5-14-12(13-4-2)15-6-11-20(17,18)16-7-9-19-10-8-16;/h3H,1,4-11H2,2H3,(H2,13,14,15);1H
InChIKeyAVRJJQOPFAEHAP-UHFFFAOYSA-N
MW448.40 g/mol
LogP0.72
Rot. Bonds7

About 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 136926198) has the molecular formula C12H25IN4O2S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID136926198
Molecular FormulaC12H25IN4O2S2
Molecular Weight448.40 g/mol
Exact Mass448.05
IUPAC Name1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N/CCS(=O)(=O)N1CCSCC1)NCC.I
InChIInChI=1S/C12H24N4O2S2.HI/c1-3-5-14-12(13-4-2)15-6-11-20(17,18)16-7-9-19-10-8-16;/h3H,1,4-11H2,2H3,(H2,13,14,15);1H
InChIKeyAVRJJQOPFAEHAP-UHFFFAOYSA-N
XLogP0.72
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-propan-2-yl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833112
1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833255
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833259
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833200
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833508
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833155
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833578
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833531
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 136926198) is 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C=CCN/C(=N/CCS(=O)(=O)N1CCSCC1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is AVRJJQOPFAEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2.HI/c1-3-5-14-12(13-4-2)15-6-11-20(17,18)16-7-9-19-10-8-16;/h3H,1,4-11H2,2H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 136926198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).