1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C17H29IN4S — CID 111126434

IUPAC1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NC(C)C.I
InChIInChI=1S/C17H28N4S.HI/c1-4-18-17(20-14(2)3)19-13-15-5-7-16(8-6-15)21-9-11-22-12-10-21;/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyAGOYLEGDHAYXQY-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.32
Rot. Bonds5

About 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111126434) has the molecular formula C17H29IN4S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111126434
Molecular FormulaC17H29IN4S
Molecular Weight448.42 g/mol
Exact Mass448.12
IUPAC Name1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NC(C)C.I
InChIInChI=1S/C17H28N4S.HI/c1-4-18-17(20-14(2)3)19-13-15-5-7-16(8-6-15)21-9-11-22-12-10-21;/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyAGOYLEGDHAYXQY-UHFFFAOYSA-N
XLogP3.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110945664
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791998
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961558
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471904
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111535277
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111902232
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111126434) is 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AGOYLEGDHAYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S.HI/c1-4-18-17(20-14(2)3)19-13-15-5-7-16(8-6-15)21-9-11-22-12-10-21;/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111126434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).