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

C19H17FN2O2S3 — CID 21057087

IUPAC4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(F)cc3C)c2)c(SC)s1
InChIInChI=1S/C19H17FN2O2S3/c1-11-8-13(20)6-7-15(11)12-4-3-5-14(9-12)27(23,24)17-10-16(18(21)22)26-19(17)25-2/h3-10H,1-2H3,(H3,21,22)
InChIKeyRMNOLPBRHAWWIV-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.70
Rot. Bonds5

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

4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057087) has the molecular formula C19H17FN2O2S3 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057087
Molecular FormulaC19H17FN2O2S3
Molecular Weight420.56 g/mol
Exact Mass420.04
IUPAC Name4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(F)cc3C)c2)c(SC)s1
InChIInChI=1S/C19H17FN2O2S3/c1-11-8-13(20)6-7-15(11)12-4-3-5-14(9-12)27(23,24)17-10-16(18(21)22)26-19(17)25-2/h3-10H,1-2H3,(H3,21,22)
InChIKeyRMNOLPBRHAWWIV-UHFFFAOYSA-N
XLogP4.70
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 9822409
CID 9822409
CID 21057067
CID 21057067
CID 21057157
CID 21057157
CID 21057162
CID 21057162
CID 21886127
CID 21886127
CID 21886140
CID 21886140
CID 21886276
CID 21886276
CID 130344958
CID 130344958
CID 18537312
CID 18537312
CID 21886367
CID 21886367
CID 44410335
CID 44410335
CID 130345184
CID 130345184

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057087) is 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(F)cc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is RMNOLPBRHAWWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S3/c1-11-8-13(20)6-7-15(11)12-4-3-5-14(9-12)27(23,24)17-10-16(18(21)22)26-19(17)25-2/h3-10H,1-2H3,(H3,21,22).
What are the key properties of 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 420.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).