4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C19H19N3O2S3 — CID 21057067

IUPAC4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3N)c2)c(SC)s1
InChIInChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22)
InChIKeyMWDKQJURSWSGMB-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.14
Rot. Bonds5

About 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057067) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057067
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3N)c2)c(SC)s1
InChIInChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22)
InChIKeyMWDKQJURSWSGMB-UHFFFAOYSA-N
XLogP4.14
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(2''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9822409
4-(Biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057162
N-[3''-(5-carbamimidoyl-2-methylsulfanyl-thiophene-3-sulfonyl)-6-methyl-biphenyl-2-yl]-2-methanesulfonyl-acetamide
CID 21057183
N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-4-methylsulfonylbutanamide
CID 21057185
5-Methylsulfanyl-4-(2''-vinyl-biphenyl-3-sulfonyl)-thiophene-2-carboxamidine
CID 21886127
4-(4''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21886276
4-(3''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21886367
4-[3-(4-Fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057087
5-Methylsulfanyl-4-[3-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]phenyl]sulfonylthiophene-2-carboximidamide
CID 21057158
4-[3-(2-Aminophenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886034
4-[3-[2-(Methanesulfonamido)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886252
5-Methylsulfanyl-4-(2'-methyl-4'-trifluoromethanesulfonylamino-biphenyl-3-sulfonyl)-thiophene-2-carboxamidine trifluoroacetate
CID 21886275

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057067) is 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3N)c2)c(SC)s1.
What is the InChIKey of 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is MWDKQJURSWSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22).
What are the key properties of 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 417.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).