2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide

C16H12BrN3S — CID 107277735

IUPAC2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc3ncccc3c2)cc1Br
InChIInChI=1S/C16H12BrN3S/c17-14-9-12(3-5-13(14)16(18)21)20-11-4-6-15-10(8-11)2-1-7-19-15/h1-9,20H,(H2,18,21)
InChIKeyWVPBPYXRVPMLRR-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.38
Rot. Bonds3

About 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide

2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide (PubChem CID 107277735) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide
PubChem CID107277735
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc3ncccc3c2)cc1Br
InChIInChI=1S/C16H12BrN3S/c17-14-9-12(3-5-13(14)16(18)21)20-11-4-6-15-10(8-11)2-1-7-19-15/h1-9,20H,(H2,18,21)
InChIKeyWVPBPYXRVPMLRR-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

quinolin-6-ylthiourea
CID 1480925
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
1-amino-3-quinolin-6-ylthiourea
CID 62635286
5-bromo-4-N-quinolin-6-ylpyridine-3,4-diamine
CID 103518059
2-(quinolin-6-ylamino)pyridin-3-ol
CID 139352880
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
4-bromo-2-N-quinolin-6-ylbenzene-1,2-diamine
CID 65342296
2-N-quinolin-6-ylpyridine-2,3-diamine
CID 62634591
6-N-quinolin-6-ylpyridine-2,3,6-triamine
CID 79826455
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
1-[4-(quinolin-6-ylamino)phenyl]ethanone
CID 82536653
2-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide (CID 107277735) is 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccc3ncccc3c2)cc1Br.
What is the InChIKey of 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide?
The InChIKey is WVPBPYXRVPMLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-14-9-12(3-5-13(14)16(18)21)20-11-4-6-15-10(8-11)2-1-7-19-15/h1-9,20H,(H2,18,21).
What are the key properties of 2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide?
2-bromo-4-(quinolin-6-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-4-(quinolin-6-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107277735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).