(5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea

C7H9BrN4S — CID 101075798

IUPAC(5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea
SMILESCc1nc(C)c(Br)c(NC(N)=S)n1
InChIInChI=1S/C7H9BrN4S/c1-3-5(8)6(12-7(9)13)11-4(2)10-3/h1-2H3,(H3,9,10,11,12,13)
InChIKeyPQTLLFZGFFJKBZ-UHFFFAOYSA-N
MW261.15 g/mol
LogP1.51
Rot. Bonds1

About (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea

(5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea (PubChem CID 101075798) has the molecular formula C7H9BrN4S and a molecular weight of 261.15 g/mol. Its IUPAC name is (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name(5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea
PubChem CID101075798
Molecular FormulaC7H9BrN4S
Molecular Weight261.15 g/mol
Exact Mass259.97
IUPAC Name(5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea
SMILESCc1nc(C)c(Br)c(NC(N)=S)n1
InChIInChI=1S/C7H9BrN4S/c1-3-5(8)6(12-7(9)13)11-4(2)10-3/h1-2H3,(H3,9,10,11,12,13)
InChIKeyPQTLLFZGFFJKBZ-UHFFFAOYSA-N
XLogP1.51
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2,6-dimethylpyrimidin-4-yl)thiourea?
The IUPAC name of (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea (CID 101075798) is (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea.
What is the SMILES notation for (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea?
The canonical SMILES for (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea is Cc1nc(C)c(Br)c(NC(N)=S)n1.
What is the InChIKey of (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea?
The InChIKey is PQTLLFZGFFJKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4S/c1-3-5(8)6(12-7(9)13)11-4(2)10-3/h1-2H3,(H3,9,10,11,12,13).
What are the key properties of (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea?
(5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea has a molecular weight of 261.15 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,6-dimethylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 101075798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).