1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

C20H30FN5S — CID 109402268

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H30FN5S/c1-5-18-17(19(6-2)26(4)25-18)14-24-20(22-3)23-12-7-13-27-16-10-8-15(21)9-11-16/h8-11H,5-7,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyLFCAVZNWDAXZFE-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.53
Rot. Bonds9

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (PubChem CID 109402268) has the molecular formula C20H30FN5S and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
PubChem CID109402268
Molecular FormulaC20H30FN5S
Molecular Weight391.56 g/mol
Exact Mass391.22
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H30FN5S/c1-5-18-17(19(6-2)26(4)25-18)14-24-20(22-3)23-12-7-13-27-16-10-8-15(21)9-11-16/h8-11H,5-7,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyLFCAVZNWDAXZFE-UHFFFAOYSA-N
XLogP3.53
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401742
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 109402597
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311086
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111832821
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 109403328
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109406984
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401495
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111311388
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 109401750

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (CID 109402268) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is CCc1nn(C)c(CC)c1CN/C(=N\C)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The InChIKey is LFCAVZNWDAXZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5S/c1-5-18-17(19(6-2)26(4)25-18)14-24-20(22-3)23-12-7-13-27-16-10-8-15(21)9-11-16/h8-11H,5-7,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine has a molecular weight of 391.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is sourced from PubChem (CID 109402268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).