[2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate

C31H33F3N8O3S — CID 88853763

About [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate

[2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 88853763) has the molecular formula C31H33F3N8O3S and a molecular weight of 654.72 g/mol. Its IUPAC name is [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

• Compound Name: [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
• PubChem CID: 88853763
• Molecular Formula: C31H33F3N8O3S
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.23
• IUPAC Name: [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
• SMILES: COc1cc(C)c(/N=C(/N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC(=O)NCCCN)c(C)c1
• InChI: InChI=1S/C31H33F3N8O3S/c1-20-15-26(44-3)16-21(2)28(20)39-30(46-18-27(43)36-14-4-13-35)40-38-17-22-5-7-23(8-6-22)29-37-19-42(41-29)24-9-11-25(12-10-24)45-31(32,33)34/h5-12,15-17,19H,4,13-14,18,35H2,1-3H3,(H,36,43)(H,39,40)/b38-17+
• InChIKey: JCZGQQGEGDLVLP-OAQMXIGCSA-N
• XLogP: 5.27
• TPSA: 141.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

The IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (CID 88853763) is [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate.

What is the SMILES notation for [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

The canonical SMILES for [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate is COc1cc(C)c(/N=C(/N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC(=O)NCCCN)c(C)c1.

What is the InChIKey of [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

The InChIKey is JCZGQQGEGDLVLP-OAQMXIGCSA-N. The full InChI is InChI=1S/C31H33F3N8O3S/c1-20-15-26(44-3)16-21(2)28(20)39-30(46-18-27(43)36-14-4-13-35)40-38-17-22-5-7-23(8-6-22)29-37-19-42(41-29)24-9-11-25(12-10-24)45-31(32,33)34/h5-12,15-17,19H,4,13-14,18,35H2,1-3H3,(H,36,43)(H,39,40)/b38-17+.

What are the key properties of [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

[2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 654.72 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminopropylamino)-2-oxoethyl] N'-(4-methoxy-2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 88853763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).