4-(3-bromoanilino)quinoline-3-carbothioamide

C16H12BrN3S — CID 43669593

IUPAC4-(3-bromoanilino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1Nc1cccc(Br)c1
InChIInChI=1S/C16H12BrN3S/c17-10-4-3-5-11(8-10)20-15-12-6-1-2-7-14(12)19-9-13(15)16(18)21/h1-9H,(H2,18,21)(H,19,20)
InChIKeySKERQJWAJRGHIZ-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.38
Rot. Bonds3

About 4-(3-bromoanilino)quinoline-3-carbothioamide

4-(3-bromoanilino)quinoline-3-carbothioamide (PubChem CID 43669593) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-(3-bromoanilino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(3-bromoanilino)quinoline-3-carbothioamide
PubChem CID43669593
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name4-(3-bromoanilino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1Nc1cccc(Br)c1
InChIInChI=1S/C16H12BrN3S/c17-10-4-3-5-11(8-10)20-15-12-6-1-2-7-14(12)19-9-13(15)16(18)21/h1-9H,(H2,18,21)(H,19,20)
InChIKeySKERQJWAJRGHIZ-UHFFFAOYSA-N
XLogP4.38
TPSA50.94 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 ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
4-(2-fluoroanilino)quinoline-3-carbothioamide
CID 43669596
4-(3-iodoanilino)quinoline-3-carboxylic acid
CID 63538814
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
4-(cycloheptylamino)quinoline-3-carbothioamide
CID 43669629
4-[(2-methylcyclopropyl)amino]quinoline-3-carbothioamide
CID 62410326
4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
CID 63960019
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
CID 43669739
2-(3-bromoanilino)pyridine-4-carbothioamide
CID 24708483

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)quinoline-3-carbothioamide?
The IUPAC name of 4-(3-bromoanilino)quinoline-3-carbothioamide (CID 43669593) is 4-(3-bromoanilino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(3-bromoanilino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(3-bromoanilino)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1Nc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromoanilino)quinoline-3-carbothioamide?
The InChIKey is SKERQJWAJRGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-10-4-3-5-11(8-10)20-15-12-6-1-2-7-14(12)19-9-13(15)16(18)21/h1-9H,(H2,18,21)(H,19,20).
What are the key properties of 4-(3-bromoanilino)quinoline-3-carbothioamide?
4-(3-bromoanilino)quinoline-3-carbothioamide has a molecular weight of 358.26 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)quinoline-3-carbothioamide is sourced from PubChem (CID 43669593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).