2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine

C18H29N3OS — CID 109498246

IUPAC2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCS(=O)Cc1ccccc1)NCC
InChIInChI=1S/C18H29N3OS/c1-4-6-10-14-21(3)18(19-5-2)20-13-15-23(22)16-17-11-8-7-9-12-17/h4,7-9,11-12H,1,5-6,10,13-16H2,2-3H3,(H,19,20)
InChIKeyIVDPEVGMOJFKTH-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.80
Rot. Bonds10

About 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine

2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine (PubChem CID 109498246) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
PubChem CID109498246
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCS(=O)Cc1ccccc1)NCC
InChIInChI=1S/C18H29N3OS/c1-4-6-10-14-21(3)18(19-5-2)20-13-15-23(22)16-17-11-8-7-9-12-17/h4,7-9,11-12H,1,5-6,10,13-16H2,2-3H3,(H,19,20)
InChIKeyIVDPEVGMOJFKTH-UHFFFAOYSA-N
XLogP2.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499207
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine (CID 109498246) is 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCS(=O)Cc1ccccc1)NCC.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The InChIKey is IVDPEVGMOJFKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-4-6-10-14-21(3)18(19-5-2)20-13-15-23(22)16-17-11-8-7-9-12-17/h4,7-9,11-12H,1,5-6,10,13-16H2,2-3H3,(H,19,20).
What are the key properties of 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine has a molecular weight of 335.52 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).