methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide

C51H55F9N12O3S2 — CID 158126131

About methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide

methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide (PubChem CID 158126131) has the molecular formula C51H55F9N12O3S2 and a molecular weight of 1119.20 g/mol. Its IUPAC name is methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide.

Molecular Properties

• Compound Name: methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide
• PubChem CID: 158126131
• Molecular Formula: C51H55F9N12O3S2
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.38
• IUPAC Name: methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide
• SMILES: C.C.C.CN=C=S.CNC(=S)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1.CNc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1.NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C16H15F3N4OS.C16H13F3N4O.C14H12F3N3O.C2H3NS.3CH4/c1-20-15(25)23-22-14(24)12-4-2-3-5-13(12)21-11-8-6-10(7-9-11)16(17,18)19;1-20-15-23-22-14(24-15)12-4-2-3-5-13(12)21-11-8-6-10(7-9-11)16(17,18)19;15-14(16,17)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)13(21)20-18;1-3-2-4;;;/h2-9,21H,1H3,(H,22,24)(H2,20,23,25);2-9,21H,1H3,(H,20,23);1-8,19H,18H2,(H,20,21);1H3;3*1H4
• InChIKey: FSESSSFAQUIWLW-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 207.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.20
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide?

The IUPAC name of methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide (CID 158126131) is methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide.

What is the SMILES notation for methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide?

The canonical SMILES for methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide is C.C.C.CN=C=S.CNC(=S)NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1.CNc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1.NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide?

The InChIKey is FSESSSFAQUIWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS.C16H13F3N4O.C14H12F3N3O.C2H3NS.3CH4/c1-20-15(25)23-22-14(24)12-4-2-3-5-13(12)21-11-8-6-10(7-9-11)16(17,18)19;1-20-15-23-22-14(24-15)12-4-2-3-5-13(12)21-11-8-6-10(7-9-11)16(17,18)19;15-14(16,17)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)13(21)20-18;1-3-2-4;;;/h2-9,21H,1H3,(H,22,24)(H2,20,23,25);2-9,21H,1H3,(H,20,23);1-8,19H,18H2,(H,20,21);1H3;3*1H4.

What are the key properties of methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide?

methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide has a molecular weight of 1119.20 g/mol, XLogP of 13.41, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methylimino(sulfanylidene)methane;1-methyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]thiourea;N-methyl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-amine;2-[4-(trifluoromethyl)anilino]benzohydrazide is sourced from PubChem (CID 158126131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).