4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

C22H20N4S3 — CID 18537046

IUPAC4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Cc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C22H20N4S3/c1-27-21-17(12-19(29-21)20(23)24)18-13-28-22(26-18)25-16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H3,23,24)(H,25,26)
InChIKeyMUJFCLDCVTWHPO-UHFFFAOYSA-N
MW436.63 g/mol
LogP6.21
Rot. Bonds7

About 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537046) has the molecular formula C22H20N4S3 and a molecular weight of 436.63 g/mol. Its IUPAC name is 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537046
Molecular FormulaC22H20N4S3
Molecular Weight436.63 g/mol
Exact Mass436.09
IUPAC Name4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Cc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C22H20N4S3/c1-27-21-17(12-19(29-21)20(23)24)18-13-28-22(26-18)25-16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H3,23,24)(H,25,26)
InChIKeyMUJFCLDCVTWHPO-UHFFFAOYSA-N
XLogP6.21
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537046) is 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Cc4ccccc4)cc3)n2)c(SC)s1.
What is the InChIKey of 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is MUJFCLDCVTWHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S3/c1-27-21-17(12-19(29-21)20(23)24)18-13-28-22(26-18)25-16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H3,23,24)(H,25,26).
What are the key properties of 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 436.63 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).