4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C24H24F6N6O6S3 — CID 10349792

IUPAC4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3N)c2)c(SC)s1
InChIInChI=1S/C20H22N6O2S3.2C2HF3O2/c1-10-6-12(26-20(24)25)8-14(21)17(10)11-4-3-5-13(7-11)31(27,28)16-9-15(18(22)23)30-19(16)29-2;2*3-2(4,5)1(6)7/h3-9H,21H2,1-2H3,(H3,22,23)(H4,24,25,26);2*(H,6,7)
InChIKeyUHAYFACGPOOBAS-UHFFFAOYSA-N
MW702.68 g/mol
LogP4.32
Rot. Bonds6

About 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10349792) has the molecular formula C24H24F6N6O6S3 and a molecular weight of 702.68 g/mol. Its IUPAC name is 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10349792
Molecular FormulaC24H24F6N6O6S3
Molecular Weight702.68 g/mol
Exact Mass702.08
IUPAC Name4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3N)c2)c(SC)s1
InChIInChI=1S/C20H22N6O2S3.2C2HF3O2/c1-10-6-12(26-20(24)25)8-14(21)17(10)11-4-3-5-13(7-11)31(27,28)16-9-15(18(22)23)30-19(16)29-2;2*3-2(4,5)1(6)7/h3-9H,21H2,1-2H3,(H3,22,23)(H4,24,25,26);2*(H,6,7)
InChIKeyUHAYFACGPOOBAS-UHFFFAOYSA-N
XLogP4.32
TPSA249.03 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.68
LogP ≤ 54.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10349792) is 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[3-[2-amino-4-(diaminomethylideneamino)-6-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(-c3c(C)cc(N=C(N)N)cc3N)c2)c(SC)s1.
What is the InChIKey of 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UHAYFACGPOOBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S3.2C2HF3O2/c1-10-6-12(26-20(24)25)8-14(21)17(10)11-4-3-5-13(7-11)31(27,28)16-9-15(18(22)23)30-19(16)29-2;2*3-2(4,5)1(6)7/h3-9H,21H2,1-2H3,(H3,22,23)(H4,24,25,26);2*(H,6,7).
What are the key properties of 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 702.68 g/mol, XLogP of 4.32, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-4-(diaminomethylideneamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10349792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).