1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen

C129H166F3N33O8 — CID 165032844

IUPAC1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen
SMILESCc1cc(C)cc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)c1.Cc1cccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)c1.Cc1nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccccc3C)cc2[nH]1.[C-]#[N+]c1ccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H16N4O.C17H18N4O.C16H13N5O.2C16H16N4O.C15H12F2N4O.C15H13FN4O.C15H14N4O.24H2/c1-12-20-17-9-8-16(11-18(17)21-12)23-19(24)22-15-7-6-13-4-2-3-5-14(13)10-15;1-10-6-11(2)8-14(7-10)21-17(22)20-13-4-5-15-16(9-13)19-12(3)18-15;1-10-18-14-8-7-13(9-15(14)19-10)21-16(22)20-12-5-3-11(17-2)4-6-12;1-10-4-3-5-12(8-10)19-16(21)20-13-6-7-14-15(9-13)18-11(2)17-14;1-10-5-3-4-6-13(10)20-16(21)19-12-7-8-14-15(9-12)18-11(2)17-14;1-8-18-13-3-2-11(7-14(13)19-8)20-15(22)21-12-5-9(16)4-10(17)6-12;1-9-17-13-6-5-12(8-14(13)18-9)20-15(21)19-11-4-2-3-10(16)7-11;1-10-16-13-8-7-12(9-14(13)17-10)19-15(20)18-11-5-3-2-4-6-11;;;;;;;;;;;;;;;;;;;;;;;;/h2-11H,1H3,(H,20,21)(H2,22,23,24);4-9H,1-3H3,(H,18,19)(H2,20,21,22);3-9H,1H3,(H,18,19)(H2,20,21,22);2*3-9H,1-2H3,(H,17,18)(H2,19,20,21);2-7H,1H3,(H,18,19)(H2,20,21,22);2-8H,1H3,(H,17,18)(H2,19,20,21);2-9H,1H3,(H,16,17)(H2,18,19,20);24*1H
InChIKeyMXVDVZBLALGJFT-UHFFFAOYSA-N
MW2363.96 g/mol
LogP37.38
Rot. Bonds16

About 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen

1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen (PubChem CID 165032844) has the molecular formula C129H166F3N33O8 and a molecular weight of 2363.96 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen
PubChem CID165032844
Molecular FormulaC129H166F3N33O8
Molecular Weight2363.96 g/mol
Exact Mass2362.35
IUPAC Name1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen
SMILESCc1cc(C)cc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)c1.Cc1cccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)c1.Cc1nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccccc3C)cc2[nH]1.[C-]#[N+]c1ccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H16N4O.C17H18N4O.C16H13N5O.2C16H16N4O.C15H12F2N4O.C15H13FN4O.C15H14N4O.24H2/c1-12-20-17-9-8-16(11-18(17)21-12)23-19(24)22-15-7-6-13-4-2-3-5-14(13)10-15;1-10-6-11(2)8-14(7-10)21-17(22)20-13-4-5-15-16(9-13)19-12(3)18-15;1-10-18-14-8-7-13(9-15(14)19-10)21-16(22)20-12-5-3-11(17-2)4-6-12;1-10-4-3-5-12(8-10)19-16(21)20-13-6-7-14-15(9-13)18-11(2)17-14;1-10-5-3-4-6-13(10)20-16(21)19-12-7-8-14-15(9-12)18-11(2)17-14;1-8-18-13-3-2-11(7-14(13)19-8)20-15(22)21-12-5-9(16)4-10(17)6-12;1-9-17-13-6-5-12(8-14(13)18-9)20-15(21)19-11-4-2-3-10(16)7-11;1-10-16-13-8-7-12(9-14(13)17-10)19-15(20)18-11-5-3-2-4-6-11;;;;;;;;;;;;;;;;;;;;;;;;/h2-11H,1H3,(H,20,21)(H2,22,23,24);4-9H,1-3H3,(H,18,19)(H2,20,21,22);3-9H,1H3,(H,18,19)(H2,20,21,22);2*3-9H,1-2H3,(H,17,18)(H2,19,20,21);2-7H,1H3,(H,18,19)(H2,20,21,22);2-8H,1H3,(H,17,18)(H2,19,20,21);2-9H,1H3,(H,16,17)(H2,18,19,20);24*1H
InChIKeyMXVDVZBLALGJFT-UHFFFAOYSA-N
XLogP37.38
TPSA562.84 Ų
H-Bond Donors24
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.96
LogP ≤ 537.38
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen?
The IUPAC name of 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen (CID 165032844) is 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen is Cc1cc(C)cc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)c1.Cc1cccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)c1.Cc1nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2[nH]1.Cc1nc2ccc(NC(=O)Nc3ccccc3C)cc2[nH]1.[C-]#[N+]c1ccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen?
The InChIKey is MXVDVZBLALGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O.C17H18N4O.C16H13N5O.2C16H16N4O.C15H12F2N4O.C15H13FN4O.C15H14N4O.24H2/c1-12-20-17-9-8-16(11-18(17)21-12)23-19(24)22-15-7-6-13-4-2-3-5-14(13)10-15;1-10-6-11(2)8-14(7-10)21-17(22)20-13-4-5-15-16(9-13)19-12(3)18-15;1-10-18-14-8-7-13(9-15(14)19-10)21-16(22)20-12-5-3-11(17-2)4-6-12;1-10-4-3-5-12(8-10)19-16(21)20-13-6-7-14-15(9-13)18-11(2)17-14;1-10-5-3-4-6-13(10)20-16(21)19-12-7-8-14-15(9-12)18-11(2)17-14;1-8-18-13-3-2-11(7-14(13)19-8)20-15(22)21-12-5-9(16)4-10(17)6-12;1-9-17-13-6-5-12(8-14(13)18-9)20-15(21)19-11-4-2-3-10(16)7-11;1-10-16-13-8-7-12(9-14(13)17-10)19-15(20)18-11-5-3-2-4-6-11;;;;;;;;;;;;;;;;;;;;;;;;/h2-11H,1H3,(H,20,21)(H2,22,23,24);4-9H,1-3H3,(H,18,19)(H2,20,21,22);3-9H,1H3,(H,18,19)(H2,20,21,22);2*3-9H,1-2H3,(H,17,18)(H2,19,20,21);2-7H,1H3,(H,18,19)(H2,20,21,22);2-8H,1H3,(H,17,18)(H2,19,20,21);2-9H,1H3,(H,16,17)(H2,18,19,20);24*1H.
What are the key properties of 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen?
1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen has a molecular weight of 2363.96 g/mol, XLogP of 37.38, 16 rotatable bonds, 24 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3,5-dimethylphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(3-fluorophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(4-isocyanophenyl)-3-(2-methyl-3H-benzimidazol-5-yl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(2-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methylphenyl)urea;1-(2-methyl-3H-benzimidazol-5-yl)-3-naphthalen-2-ylurea;1-(2-methyl-3H-benzimidazol-5-yl)-3-phenylurea;molecular hydrogen is sourced from PubChem (CID 165032844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).