1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide

C13H29IN4S — CID 119140087

IUPAC1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCSCC1)NC(C)(C)C.I
InChIInChI=1S/C13H28N4S.HI/c1-5-14-12(16-13(2,3)4)15-6-7-17-8-10-18-11-9-17;/h5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyOFABZOMACGHGAD-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.01
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 119140087) has the molecular formula C13H29IN4S and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID119140087
Molecular FormulaC13H29IN4S
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC Name1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCSCC1)NC(C)(C)C.I
InChIInChI=1S/C13H28N4S.HI/c1-5-14-12(16-13(2,3)4)15-6-7-17-8-10-18-11-9-17;/h5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyOFABZOMACGHGAD-UHFFFAOYSA-N
XLogP2.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.01
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'}

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Related Compounds

1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine
CID 119140088
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667
1-tert-butyl-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110965781
2,2-dimethyl-N'-(2-thiomorpholin-4-ylethyl)propanimidamide
CID 106327282
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-tert-butyl-2-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 119116124
1-tert-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 110965066
1-tert-butyl-3-ethyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110967375
1-cyclohexyl-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110959024
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965863
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-tert-butyl-3-ethylguanidine
CID 110966408
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111382697

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide (CID 119140087) is 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCSCC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is OFABZOMACGHGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S.HI/c1-5-14-12(16-13(2,3)4)15-6-7-17-8-10-18-11-9-17;/h5-11H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 400.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119140087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).