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

C7H8BrClN2S — CID 106479072

IUPAC5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)Cl)nc(=S)c1Br
InChIInChI=1S/C7H8BrClN2S/c1-3(9)6-10-4(2)5(8)7(12)11-6/h3H,1-2H3,(H,10,11,12)
InChIKeyDLCQOFKQQNBDEP-UHFFFAOYSA-N
MW267.58 g/mol
LogP3.51
Rot. Bonds1

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

5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479072) has the molecular formula C7H8BrClN2S and a molecular weight of 267.58 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479072
Molecular FormulaC7H8BrClN2S
Molecular Weight267.58 g/mol
Exact Mass265.93
IUPAC Name5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)Cl)nc(=S)c1Br
InChIInChI=1S/C7H8BrClN2S/c1-3(9)6-10-4(2)5(8)7(12)11-6/h3H,1-2H3,(H,10,11,12)
InChIKeyDLCQOFKQQNBDEP-UHFFFAOYSA-N
XLogP3.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.58
LogP ≤ 53.51
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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Related Compounds

2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475650
2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476672
5-bromo-2-(chloromethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479269
5-bromo-2-(1-chloroethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479328
5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
CID 106479539
5-bromo-6-tert-butyl-2-(1-chloroethyl)-1H-pyrimidine-4-thione
CID 106479588
5-bromo-2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479829
5-bromo-2-(chloromethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480037
5-bromo-2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480090
2-(chloromethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 121602246
5-bromo-6-methyl-2-propyl-1H-pyrimidine-4-thione
CID 121602257
5-bromo-2-(chloromethyl)-6-methyl-1H-pyrimidine-4-thione
CID 121602258

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479072) is 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C(C)Cl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is DLCQOFKQQNBDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2S/c1-3(9)6-10-4(2)5(8)7(12)11-6/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 267.58 g/mol, XLogP of 3.51, 1 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).