1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid

C28H34F3N7O7S4 — CID 10055940

About 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid

1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 10055940) has the molecular formula C28H34F3N7O7S4 and a molecular weight of 765.88 g/mol. Its IUPAC name is 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 10055940
• Molecular Formula: C28H34F3N7O7S4
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.14
• IUPAC Name: 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3NC(=O)NCCCCS(C)(=O)=O)c2)c(SC)s1
• InChI: InChI=1S/C26H33N7O5S4.C2HF3O2/c1-15-11-17(32-25(29)30)13-19(33-26(34)31-9-4-5-10-41(3,35)36)22(15)16-7-6-8-18(12-16)42(37,38)21-14-20(23(27)28)40-24(21)39-2;3-2(4,5)1(6)7/h6-8,11-14H,4-5,9-10H2,1-3H3,(H3,27,28)(H4,29,30,32)(H2,31,33,34);(H,6,7)
• InChIKey: STTQUORLVKVXEA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 260.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid (CID 10055940) is 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3NC(=O)NCCCCS(C)(=O)=O)c2)c(SC)s1.

What is the InChIKey of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is STTQUORLVKVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5S4.C2HF3O2/c1-15-11-17(32-25(29)30)13-19(33-26(34)31-9-4-5-10-41(3,35)36)22(15)16-7-6-8-18(12-16)42(37,38)21-14-20(23(27)28)40-24(21)39-2;3-2(4,5)1(6)7/h6-8,11-14H,4-5,9-10H2,1-3H3,(H3,27,28)(H4,29,30,32)(H2,31,33,34);(H,6,7).

What are the key properties of 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid?

1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 765.88 g/mol, XLogP of 4.05, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-3-(4-methylsulfonylbutyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10055940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).