5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione

C13H10Br2N2S — CID 106480361

IUPAC5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2cccc(Br)c2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C13H10Br2N2S/c14-9-3-1-2-8(6-9)12-16-11(7-4-5-7)10(15)13(18)17-12/h1-3,6-7H,4-5H2,(H,16,17,18)
InChIKeyYWHUYLCACRWJSY-UHFFFAOYSA-N
MW386.11 g/mol
LogP5.21
Rot. Bonds2

About 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione

5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480361) has the molecular formula C13H10Br2N2S and a molecular weight of 386.11 g/mol. Its IUPAC name is 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480361
Molecular FormulaC13H10Br2N2S
Molecular Weight386.11 g/mol
Exact Mass383.89
IUPAC Name5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2cccc(Br)c2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C13H10Br2N2S/c14-9-3-1-2-8(6-9)12-16-11(7-4-5-7)10(15)13(18)17-12/h1-3,6-7H,4-5H2,(H,16,17,18)
InChIKeyYWHUYLCACRWJSY-UHFFFAOYSA-N
XLogP5.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.11
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481904
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106480323
5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480613
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480485
4-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 43560980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480361) is 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1nc(-c2cccc(Br)c2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is YWHUYLCACRWJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2S/c14-9-3-1-2-8(6-9)12-16-11(7-4-5-7)10(15)13(18)17-12/h1-3,6-7H,4-5H2,(H,16,17,18).
What are the key properties of 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 386.11 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).