4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide

C18H16N2O2S3 — CID 67564496

IUPAC4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)c2cc(O)cc(-c3ccccc3)c2)c(SC)s1
InChIInChI=1S/C18H16N2O2S3/c1-23-18-16(10-15(24-18)17(19)20)25(22)14-8-12(7-13(21)9-14)11-5-3-2-4-6-11/h2-10,21H,1H3,(H3,19,20)
InChIKeyKPBOAWAVSKDJOB-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.29
Rot. Bonds5

About 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide

4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 67564496) has the molecular formula C18H16N2O2S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID67564496
Molecular FormulaC18H16N2O2S3
Molecular Weight388.54 g/mol
Exact Mass388.04
IUPAC Name4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)c2cc(O)cc(-c3ccccc3)c2)c(SC)s1
InChIInChI=1S/C18H16N2O2S3/c1-23-18-16(10-15(24-18)17(19)20)25(22)14-8-12(7-13(21)9-14)11-5-3-2-4-6-11/h2-10,21H,1H3,(H3,19,20)
InChIKeyKPBOAWAVSKDJOB-UHFFFAOYSA-N
XLogP4.29
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide (CID 67564496) is 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)c2cc(O)cc(-c3ccccc3)c2)c(SC)s1.
What is the InChIKey of 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is KPBOAWAVSKDJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S3/c1-23-18-16(10-15(24-18)17(19)20)25(22)14-8-12(7-13(21)9-14)11-5-3-2-4-6-11/h2-10,21H,1H3,(H3,19,20).
What are the key properties of 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 388.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-5-phenylphenyl)sulfinyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 67564496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).