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

C15H12BrN3S3 — CID 18537241

IUPAC4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(Br)c3)cs2)c(SC)s1
InChIInChI=1S/C15H12BrN3S3/c1-20-15-10(6-12(22-15)13(17)18)14-19-11(7-21-14)8-3-2-4-9(16)5-8/h2-7H,1H3,(H3,17,18)
InChIKeyBAGRENDRQWTDGR-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.31
Rot. Bonds4

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

4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537241) has the molecular formula C15H12BrN3S3 and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537241
Molecular FormulaC15H12BrN3S3
Molecular Weight410.39 g/mol
Exact Mass408.94
IUPAC Name4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(Br)c3)cs2)c(SC)s1
InChIInChI=1S/C15H12BrN3S3/c1-20-15-10(6-12(22-15)13(17)18)14-19-11(7-21-14)8-3-2-4-9(16)5-8/h2-7H,1H3,(H3,17,18)
InChIKeyBAGRENDRQWTDGR-UHFFFAOYSA-N
XLogP5.31
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537241) is 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(Br)c3)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is BAGRENDRQWTDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S3/c1-20-15-10(6-12(22-15)13(17)18)14-19-11(7-21-14)8-3-2-4-9(16)5-8/h2-7H,1H3,(H3,17,18).
What are the key properties of 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 410.39 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).