methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate

C23H23FN6O2S — CID 17089430

IUPACmethyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H23FN6O2S/c1-14-12-15(2)27-22(26-14)29-21(25-13-16-4-8-18(24)9-5-16)30-23(33)28-19-10-6-17(7-11-19)20(31)32-3/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30,33)
InChIKeyRHRHDWWAMBGJNK-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.97
Rot. Bonds5

About methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate

methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate (PubChem CID 17089430) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
PubChem CID17089430
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC Namemethyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H23FN6O2S/c1-14-12-15(2)27-22(26-14)29-21(25-13-16-4-8-18(24)9-5-16)30-23(33)28-19-10-6-17(7-11-19)20(31)32-3/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30,33)
InChIKeyRHRHDWWAMBGJNK-UHFFFAOYSA-N
XLogP3.97
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089268
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089350
methyl 4-[[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089388
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17089446
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089947

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate (CID 17089430) is methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate?
The InChIKey is RHRHDWWAMBGJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-14-12-15(2)27-22(26-14)29-21(25-13-16-4-8-18(24)9-5-16)30-23(33)28-19-10-6-17(7-11-19)20(31)32-3/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30,33).
What are the key properties of methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate?
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate has a molecular weight of 466.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17089430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).