2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine

C22H29N5OS — CID 110051312

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCc1nn(C)cc1C/N=C(/NCCSc1ccccc1)NCCc1ccco1
InChIInChI=1S/C22H29N5OS/c1-3-21-18(17-27(2)26-21)16-25-22(23-12-11-19-8-7-14-28-19)24-13-15-29-20-9-5-4-6-10-20/h4-10,14,17H,3,11-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyOJFBUVLUPPZEOJ-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.65
Rot. Bonds10

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine

2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 110051312) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID110051312
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCc1nn(C)cc1C/N=C(/NCCSc1ccccc1)NCCc1ccco1
InChIInChI=1S/C22H29N5OS/c1-3-21-18(17-27(2)26-21)16-25-22(23-12-11-19-8-7-14-28-19)24-13-15-29-20-9-5-4-6-10-20/h4-10,14,17H,3,11-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyOJFBUVLUPPZEOJ-UHFFFAOYSA-N
XLogP3.65
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 110051686
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052013
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 110052716
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110050960
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111493954
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110051794
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 110051254
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine (CID 110051312) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine is CCc1nn(C)cc1C/N=C(/NCCSc1ccccc1)NCCc1ccco1.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is OJFBUVLUPPZEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-3-21-18(17-27(2)26-21)16-25-22(23-12-11-19-8-7-14-28-19)24-13-15-29-20-9-5-4-6-10-20/h4-10,14,17H,3,11-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 411.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 110051312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).