2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide

C16H12BrN3S — CID 114882344

IUPAC2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1cnc2ccccc2c1
InChIInChI=1S/C16H12BrN3S/c17-12-5-3-7-14(15(12)16(18)21)20-11-8-10-4-1-2-6-13(10)19-9-11/h1-9,20H,(H2,18,21)
InChIKeySTAAXXVBHGSGOR-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.38
Rot. Bonds3

About 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide

2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide (PubChem CID 114882344) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
PubChem CID114882344
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1cnc2ccccc2c1
InChIInChI=1S/C16H12BrN3S/c17-12-5-3-7-14(15(12)16(18)21)20-11-8-10-4-1-2-6-13(10)19-9-11/h1-9,20H,(H2,18,21)
InChIKeySTAAXXVBHGSGOR-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

2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 79515422
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
CID 114882260
2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
CID 107806301
N-(3-bromo-4-pyridinyl)quinolin-3-amine
CID 113452158
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
6-methyl-2-(quinolin-3-ylamino)pyridine-3-carbothioamide
CID 62783453
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
N-quinolin-3-ylhydroxylamine
CID 54286324
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
6-bromo-2-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 116796810
5-bromo-2-(quinolin-3-ylamino)benzonitrile
CID 114890644
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 56599952

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide (CID 114882344) is 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1cnc2ccccc2c1.
What is the InChIKey of 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide?
The InChIKey is STAAXXVBHGSGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-12-5-3-7-14(15(12)16(18)21)20-11-8-10-4-1-2-6-13(10)19-9-11/h1-9,20H,(H2,18,21).
What are the key properties of 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide?
2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide 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 2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114882344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).