1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

C18H36N4OS — CID 111510243

IUPAC1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC2(SC)CCOCC2)NCC)CC1
InChIInChI=1S/C18H36N4OS/c1-4-10-22-11-6-16(7-12-22)21-17(19-5-2)20-15-18(24-3)8-13-23-14-9-18/h16H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyYFAXFJOYKLTCKU-UHFFFAOYSA-N
MW356.58 g/mol
LogP2.33
Rot. Bonds7

About 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111510243) has the molecular formula C18H36N4OS and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111510243
Molecular FormulaC18H36N4OS
Molecular Weight356.58 g/mol
Exact Mass356.26
IUPAC Name1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC2(SC)CCOCC2)NCC)CC1
InChIInChI=1S/C18H36N4OS/c1-4-10-22-11-6-16(7-12-22)21-17(19-5-2)20-15-18(24-3)8-13-23-14-9-18/h16H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyYFAXFJOYKLTCKU-UHFFFAOYSA-N
XLogP2.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 52.33
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'}

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Related Compounds

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827217
1-(1-acetylpiperidin-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119139737
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827119
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111965467
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 119157386
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111834557
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017133
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834490
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017649
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111510243) is 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CC2(SC)CCOCC2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is YFAXFJOYKLTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS/c1-4-10-22-11-6-16(7-12-22)21-17(19-5-2)20-15-18(24-3)8-13-23-14-9-18/h16H,4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 356.58 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111510243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).