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

C16H32N4OS — CID 110943172

IUPAC1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NC(C)CC
InChIInChI=1S/C16H32N4OS/c1-4-14(3)19-15(17-5-2)18-12-16(6-11-22-13-16)20-7-9-21-10-8-20/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyPIVITIQIDTWSTB-UHFFFAOYSA-N
MW328.53 g/mol
LogP1.55
Rot. Bonds6

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

1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 110943172) has the molecular formula C16H32N4OS and a molecular weight of 328.53 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID110943172
Molecular FormulaC16H32N4OS
Molecular Weight328.53 g/mol
Exact Mass328.23
IUPAC Name1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NC(C)CC
InChIInChI=1S/C16H32N4OS/c1-4-14(3)19-15(17-5-2)18-12-16(6-11-22-13-16)20-7-9-21-10-8-20/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyPIVITIQIDTWSTB-UHFFFAOYSA-N
XLogP1.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 51.55
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-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
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-(2-thiophen-3-ylpropyl)guanidine
CID 111702965
N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927900
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677656
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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111949948
N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109487747

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 110943172) is 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is PIVITIQIDTWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4OS/c1-4-14(3)19-15(17-5-2)18-12-16(6-11-22-13-16)20-7-9-21-10-8-20/h14H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 328.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 110943172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).