1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C22H35IN4OS — CID 111857173

IUPAC1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C22H34N4OS.HI/c1-2-23-20(24-16-21(8-9-21)19-6-4-3-5-7-19)25-17-22(10-15-28-18-22)26-11-13-27-14-12-26;/h3-7H,2,8-18H2,1H3,(H2,23,24,25);1H
InChIKeyUTLQOURWFIDZSL-UHFFFAOYSA-N
MW530.52 g/mol
LogP3.10
Rot. Bonds7

About 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111857173) has the molecular formula C22H35IN4OS and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111857173
Molecular FormulaC22H35IN4OS
Molecular Weight530.52 g/mol
Exact Mass530.16
IUPAC Name1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C22H34N4OS.HI/c1-2-23-20(24-16-21(8-9-21)19-6-4-3-5-7-19)25-17-22(10-15-28-18-22)26-11-13-27-14-12-26;/h3-7H,2,8-18H2,1H3,(H2,23,24,25);1H
InChIKeyUTLQOURWFIDZSL-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.10
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'}

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Related Compounds

1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677656
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109417317
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111949948
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946427
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111702623
1-ethyl-2-(furan-2-ylmethyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110937224

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111857173) is 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is UTLQOURWFIDZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS.HI/c1-2-23-20(24-16-21(8-9-21)19-6-4-3-5-7-19)25-17-22(10-15-28-18-22)26-11-13-27-14-12-26;/h3-7H,2,8-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 530.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).