5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H11Br2ClN2S — CID 106480124

IUPAC5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(-c2ccc(Cl)c(Br)c2)nc(=S)c1Br
InChIInChI=1S/C13H11Br2ClN2S/c1-6(2)11-10(15)13(19)18-12(17-11)7-3-4-9(16)8(14)5-7/h3-6H,1-2H3,(H,17,18,19)
InChIKeyQHPFIHAJAOLEKE-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.11
Rot. Bonds2

About 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480124) has the molecular formula C13H11Br2ClN2S and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480124
Molecular FormulaC13H11Br2ClN2S
Molecular Weight422.57 g/mol
Exact Mass419.87
IUPAC Name5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(-c2ccc(Cl)c(Br)c2)nc(=S)c1Br
InChIInChI=1S/C13H11Br2ClN2S/c1-6(2)11-10(15)13(19)18-12(17-11)7-3-4-9(16)8(14)5-7/h3-6H,1-2H3,(H,17,18,19)
InChIKeyQHPFIHAJAOLEKE-UHFFFAOYSA-N
XLogP6.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480124) is 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(-c2ccc(Cl)c(Br)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QHPFIHAJAOLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClN2S/c1-6(2)11-10(15)13(19)18-12(17-11)7-3-4-9(16)8(14)5-7/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 422.57 g/mol, XLogP of 6.11, 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-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).