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

C10H15BrN2S2 — CID 106479180

IUPAC5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSCC(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S2/c1-6(2)4-15-5-8-12-7(3)9(11)10(14)13-8/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyHAPXRVXHBSDNTJ-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.10
Rot. Bonds4

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

5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479180) has the molecular formula C10H15BrN2S2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479180
Molecular FormulaC10H15BrN2S2
Molecular Weight307.28 g/mol
Exact Mass305.99
IUPAC Name5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSCC(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S2/c1-6(2)4-15-5-8-12-7(3)9(11)10(14)13-8/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyHAPXRVXHBSDNTJ-UHFFFAOYSA-N
XLogP4.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106479180) is 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CSCC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is HAPXRVXHBSDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S2/c1-6(2)4-15-5-8-12-7(3)9(11)10(14)13-8/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 307.28 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).