5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione

C16H12BrN3S — CID 106480484

IUPAC5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2ccc3ncccc3c2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C16H12BrN3S/c17-13-14(9-3-4-9)19-15(20-16(13)21)11-5-6-12-10(8-11)2-1-7-18-12/h1-2,5-9H,3-4H2,(H,19,20,21)
InChIKeyIPWASURBPAPOHR-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.99
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione (PubChem CID 106480484) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
PubChem CID106480484
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2ccc3ncccc3c2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C16H12BrN3S/c17-13-14(9-3-4-9)19-15(20-16(13)21)11-5-6-12-10(8-11)2-1-7-18-12/h1-2,5-9H,3-4H2,(H,19,20,21)
InChIKeyIPWASURBPAPOHR-UHFFFAOYSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365
6-methyl-2-quinolin-6-yl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172186
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479
6-(3-bromocyclopentyl)quinoline
CID 81221641
6-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)quinoline
CID 63724172
6-(1H-azirin-2-yl)quinoline
CID 146540612
2-quinolin-6-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941091
6-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)quinoline
CID 79791281
2-cyclopropyl-3-methyl-5-quinolin-6-ylimidazol-4-amine
CID 63968686
N-methyl-2-quinolin-6-yl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79816594
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione (CID 106480484) is 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione is S=c1nc(-c2ccc3ncccc3c2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione?
The InChIKey is IPWASURBPAPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c17-13-14(9-3-4-9)19-15(20-16(13)21)11-5-6-12-10(8-11)2-1-7-18-12/h1-2,5-9H,3-4H2,(H,19,20,21).
What are the key properties of 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione has a molecular weight of 358.26 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).