4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide

C16H12BrN3S — CID 43669965

IUPAC4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cnc2ccccc2c1Sc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3S/c17-10-5-7-11(8-6-10)21-15-12-3-1-2-4-14(12)20-9-13(15)16(18)19/h1-9H,(H3,18,19)
InChIKeyQZEFNFLHLXRHSD-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.43
Rot. Bonds3

About 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide

4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide (PubChem CID 43669965) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide
PubChem CID43669965
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cnc2ccccc2c1Sc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3S/c17-10-5-7-11(8-6-10)21-15-12-3-1-2-4-14(12)20-9-13(15)16(18)19/h1-9H,(H3,18,19)
InChIKeyQZEFNFLHLXRHSD-UHFFFAOYSA-N
XLogP4.43
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromophenyl)sulfanylquinoline-3-carboximidamide?
The IUPAC name of 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide (CID 43669965) is 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide is [H]/N=C(\N)c1cnc2ccccc2c1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide?
The InChIKey is QZEFNFLHLXRHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-10-5-7-11(8-6-10)21-15-12-3-1-2-4-14(12)20-9-13(15)16(18)19/h1-9H,(H3,18,19).
What are the key properties of 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide?
4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide has a molecular weight of 358.26 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanylquinoline-3-carboximidamide is sourced from PubChem (CID 43669965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).