1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine

C19H32N4OS2 — CID 111702965

IUPAC1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)c1ccsc1
InChIInChI=1S/C19H32N4OS2/c1-3-20-18(21-12-16(2)17-4-10-25-13-17)22-14-19(5-11-26-15-19)23-6-8-24-9-7-23/h4,10,13,16H,3,5-9,11-12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyYFKMJCQJKYXMEI-UHFFFAOYSA-N
MW396.63 g/mol
LogP2.61
Rot. Bonds7

About 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine

1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111702965) has the molecular formula C19H32N4OS2 and a molecular weight of 396.63 g/mol. Its IUPAC name is 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111702965
Molecular FormulaC19H32N4OS2
Molecular Weight396.63 g/mol
Exact Mass396.20
IUPAC Name1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)c1ccsc1
InChIInChI=1S/C19H32N4OS2/c1-3-20-18(21-12-16(2)17-4-10-25-13-17)22-14-19(5-11-26-15-19)23-6-8-24-9-7-23/h4,10,13,16H,3,5-9,11-12,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyYFKMJCQJKYXMEI-UHFFFAOYSA-N
XLogP2.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677656
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111680162
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-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111989470
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111949948
(1S)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-1-thiophen-3-ylethanamine
CID 97230647

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111702965) is 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)c1ccsc1.
What is the InChIKey of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is YFKMJCQJKYXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS2/c1-3-20-18(21-12-16(2)17-4-10-25-13-17)22-14-19(5-11-26-15-19)23-6-8-24-9-7-23/h4,10,13,16H,3,5-9,11-12,14-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 396.63 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111702965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).