4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C24H23F6N5O6S3 — CID 10394854

About 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10394854) has the molecular formula C24H23F6N5O6S3 and a molecular weight of 687.67 g/mol. Its IUPAC name is 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10394854
• Molecular Formula: C24H23F6N5O6S3
• Molecular Weight: 687.67 g/mol
• Exact Mass: 687.07
• IUPAC Name: 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N=C(N)N)cc3C)c2)c(SC)s1
• InChI: InChI=1S/C20H21N5O2S3.2C2HF3O2/c1-11-8-13(25-20(23)24)6-7-15(11)12-4-3-5-14(9-12)30(26,27)17-10-16(18(21)22)29-19(17)28-2;2*3-2(4,5)1(6)7/h3-10H,1-2H3,(H3,21,22)(H4,23,24,25);2*(H,6,7)
• InChIKey: OWXGMXITAWITJA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 223.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10394854) is 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N=C(N)N)cc3C)c2)c(SC)s1.

What is the InChIKey of 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWXGMXITAWITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S3.2C2HF3O2/c1-11-8-13(25-20(23)24)6-7-15(11)12-4-3-5-14(9-12)30(26,27)17-10-16(18(21)22)29-19(17)28-2;2*3-2(4,5)1(6)7/h3-10H,1-2H3,(H3,21,22)(H4,23,24,25);2*(H,6,7).

What are the key properties of 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 687.67 g/mol, XLogP of 4.73, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(diaminomethylideneamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10394854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).