2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)

C81H111N13O13S4 — CID 162156772

About 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)

2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline) (PubChem CID 162156772) has the molecular formula C81H111N13O13S4 and a molecular weight of 1603.12 g/mol. Its IUPAC name is 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline).

Molecular Properties

• Compound Name: 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)
• PubChem CID: 162156772
• Molecular Formula: C81H111N13O13S4
• Molecular Weight: 1603.12 g/mol
• Exact Mass: 1601.73
• IUPAC Name: 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)
• SMILES: CC(C)c1cc(C(=O)NN)c(O)cc1O.CCCN(C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC.CCCN(C)c1cc(N=C=S)ccc1OC.CCCN(C)c1cc(N=C=S)ccc1OC.CCCN(C)c1cc(NC(=S)NCC(=O)c2cc(C(C)C)c(O)cc2O)ccc1OC.CCO
• InChI: InChI=1S/C23H31N3O4S.C22H28N4O3S.2C12H16N2OS.C10H14N2O3.C2H6O/c1-6-9-26(4)18-10-15(7-8-22(18)30-5)25-23(31)24-13-21(29)17-11-16(14(2)3)19(27)12-20(17)28;1-6-9-25(4)17-10-14(7-8-20(17)29-5)26-21(23-24-22(26)30)16-11-15(13(2)3)18(27)12-19(16)28;2*1-4-7-14(2)11-8-10(13-9-16)5-6-12(11)15-3;1-5(2)6-3-7(10(15)12-11)9(14)4-8(6)13;1-2-3/h7-8,10-12,14,27-28H,6,9,13H2,1-5H3,(H2,24,25,31);7-8,10-13,27-28H,6,9H2,1-5H3,(H,24,30);2*5-6,8H,4,7H2,1-3H3;3-5,13-14H,11H2,1-2H3,(H,12,15);3H,2H2,1H3
• InChIKey: ZLXWRZVWHJXKIZ-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 346.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1603.12
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)?

The IUPAC name of 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline) (CID 162156772) is 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline).

What is the SMILES notation for 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)?

The canonical SMILES for 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline) is CC(C)c1cc(C(=O)NN)c(O)cc1O.CCCN(C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC.CCCN(C)c1cc(N=C=S)ccc1OC.CCCN(C)c1cc(N=C=S)ccc1OC.CCCN(C)c1cc(NC(=S)NCC(=O)c2cc(C(C)C)c(O)cc2O)ccc1OC.CCO.

What is the InChIKey of 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)?

The InChIKey is ZLXWRZVWHJXKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S.C22H28N4O3S.2C12H16N2OS.C10H14N2O3.C2H6O/c1-6-9-26(4)18-10-15(7-8-22(18)30-5)25-23(31)24-13-21(29)17-11-16(14(2)3)19(27)12-20(17)28;1-6-9-25(4)17-10-14(7-8-20(17)29-5)26-21(23-24-22(26)30)16-11-15(13(2)3)18(27)12-19(16)28;2*1-4-7-14(2)11-8-10(13-9-16)5-6-12(11)15-3;1-5(2)6-3-7(10(15)12-11)9(14)4-8(6)13;1-2-3/h7-8,10-12,14,27-28H,6,9,13H2,1-5H3,(H2,24,25,31);7-8,10-13,27-28H,6,9H2,1-5H3,(H,24,30);2*5-6,8H,4,7H2,1-3H3;3-5,13-14H,11H2,1-2H3,(H,12,15);3H,2H2,1H3.

What are the key properties of 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)?

2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline) has a molecular weight of 1603.12 g/mol, XLogP of 16.61, 28 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline) is sourced from PubChem (CID 162156772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).