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

C25H25F6N5O6S3 — CID 10101249

IUPAC4-[3-[4-[carbamimidoyl(methyl)amino]-2-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(-c3ccc(N(C)/C(N)=N/[H])cc3C)c2)c(SC)s1
InChIInChI=1S/C21H23N5O2S3.2C2HF3O2/c1-12-9-14(26(2)21(24)25)7-8-16(12)13-5-4-6-15(10-13)31(27,28)18-11-17(19(22)23)30-20(18)29-3;2*3-2(4,5)1(6)7/h4-11H,1-3H3,(H3,22,23)(H3,24,25);2*(H,6,7)
InChIKeyRQYMUSGXRSGQLW-UHFFFAOYSA-N
MW701.69 g/mol
LogP5.16
Rot. Bonds6

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

4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10101249) has the molecular formula C25H25F6N5O6S3 and a molecular weight of 701.69 g/mol. Its IUPAC name is 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10101249
Molecular FormulaC25H25F6N5O6S3
Molecular Weight701.69 g/mol
Exact Mass701.09
IUPAC Name4-[3-[4-[carbamimidoyl(methyl)amino]-2-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(-c3ccc(N(C)/C(N)=N/[H])cc3C)c2)c(SC)s1
InChIInChI=1S/C21H23N5O2S3.2C2HF3O2/c1-12-9-14(26(2)21(24)25)7-8-16(12)13-5-4-6-15(10-13)31(27,28)18-11-17(19(22)23)30-20(18)29-3;2*3-2(4,5)1(6)7/h4-11H,1-3H3,(H3,22,23)(H3,24,25);2*(H,6,7)
InChIKeyRQYMUSGXRSGQLW-UHFFFAOYSA-N
XLogP5.16
TPSA211.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.69
LogP ≤ 55.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10101249) is 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[3-[4-[carbamimidoyl(methyl)amino]-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)/C(N)=N/[H])cc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RQYMUSGXRSGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S3.2C2HF3O2/c1-12-9-14(26(2)21(24)25)7-8-16(12)13-5-4-6-15(10-13)31(27,28)18-11-17(19(22)23)30-20(18)29-3;2*3-2(4,5)1(6)7/h4-11H,1-3H3,(H3,22,23)(H3,24,25);2*(H,6,7).
What are the key properties of 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 701.69 g/mol, XLogP of 5.16, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[carbamimidoyl(methyl)amino]-2-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10101249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).