1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

C19H26N4OS — CID 111356260

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H26N4OS/c1-20-19(21-9-8-18-3-2-12-24-18)22-15-16-4-6-17(7-5-16)23-10-13-25-14-11-23/h2-7,12H,8-11,13-15H2,1H3,(H2,20,21,22)
InChIKeyBWOPQKBENJMHHN-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.74
Rot. Bonds6

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111356260) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111356260
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H26N4OS/c1-20-19(21-9-8-18-3-2-12-24-18)22-15-16-4-6-17(7-5-16)23-10-13-25-14-11-23/h2-7,12H,8-11,13-15H2,1H3,(H2,20,21,22)
InChIKeyBWOPQKBENJMHHN-UHFFFAOYSA-N
XLogP2.74
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111008660
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111304422
4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111356496
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833501
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111356585
2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354529
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400058
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111356260) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is C/N=C(\NCCc1ccco1)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is BWOPQKBENJMHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-20-19(21-9-8-18-3-2-12-24-18)22-15-16-4-6-17(7-5-16)23-10-13-25-14-11-23/h2-7,12H,8-11,13-15H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 358.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111356260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).