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

C9H10BrClN2S — CID 106480349

IUPAC5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESCC(Cl)c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C9H10BrClN2S/c1-4(11)8-12-7(5-2-3-5)6(10)9(14)13-8/h4-5H,2-3H2,1H3,(H,12,13,14)
InChIKeyGHDURMIYOGDXRD-UHFFFAOYSA-N
MW293.62 g/mol
LogP4.08
Rot. Bonds2

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

5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480349) has the molecular formula C9H10BrClN2S and a molecular weight of 293.62 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480349
Molecular FormulaC9H10BrClN2S
Molecular Weight293.62 g/mol
Exact Mass291.94
IUPAC Name5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESCC(Cl)c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C9H10BrClN2S/c1-4(11)8-12-7(5-2-3-5)6(10)9(14)13-8/h4-5H,2-3H2,1H3,(H,12,13,14)
InChIKeyGHDURMIYOGDXRD-UHFFFAOYSA-N
XLogP4.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480349) is 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione is CC(Cl)c1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is GHDURMIYOGDXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2S/c1-4(11)8-12-7(5-2-3-5)6(10)9(14)13-8/h4-5H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 293.62 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).