4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C26H25F6N5O6S3 — CID 10349882

About 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10349882) has the molecular formula C26H25F6N5O6S3 and a molecular weight of 713.70 g/mol. Its IUPAC name is 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10349882
• Molecular Formula: C26H25F6N5O6S3
• Molecular Weight: 713.70 g/mol
• Exact Mass: 713.09
• IUPAC Name: 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-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(NC4=NCCN4)cc3C)c2)c(SC)s1
• InChI: InChI=1S/C22H23N5O2S3.2C2HF3O2/c1-13-10-15(27-22-25-8-9-26-22)6-7-17(13)14-4-3-5-16(11-14)32(28,29)19-12-18(20(23)24)31-21(19)30-2;2*3-2(4,5)1(6)7/h3-7,10-12H,8-9H2,1-2H3,(H3,23,24)(H2,25,26,27);2*(H,6,7)
• InChIKey: NICVKQGFLRHXDM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 195.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10349882) is 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-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(NC4=NCCN4)cc3C)c2)c(SC)s1.

What is the InChIKey of 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NICVKQGFLRHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S3.2C2HF3O2/c1-13-10-15(27-22-25-8-9-26-22)6-7-17(13)14-4-3-5-16(11-14)32(28,29)19-12-18(20(23)24)31-21(19)30-2;2*3-2(4,5)1(6)7/h3-7,10-12H,8-9H2,1-2H3,(H3,23,24)(H2,25,26,27);2*(H,6,7).

What are the key properties of 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 713.70 g/mol, XLogP of 5.20, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10349882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).