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

C10H13BrN2S2 — CID 106479070

IUPAC5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCCS2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2S2/c1-6-8(11)10(14)13-9(12-6)7-4-2-3-5-15-7/h7H,2-5H2,1H3,(H,12,13,14)
InChIKeyMZEQUBTUXFLDBT-UHFFFAOYSA-N
MW305.27 g/mol
LogP4.17
Rot. Bonds1

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

5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479070) has the molecular formula C10H13BrN2S2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479070
Molecular FormulaC10H13BrN2S2
Molecular Weight305.27 g/mol
Exact Mass303.97
IUPAC Name5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCCS2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2S2/c1-6-8(11)10(14)13-9(12-6)7-4-2-3-5-15-7/h7H,2-5H2,1H3,(H,12,13,14)
InChIKeyMZEQUBTUXFLDBT-UHFFFAOYSA-N
XLogP4.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475648
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5-bromo-2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106478987
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106478990
5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479100
5-bromo-2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479103
5-bromo-6-methyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106479186
5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479213
5-bromo-2-(butan-2-ylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479214
5-bromo-2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479215

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106479070) is 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCCS2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is MZEQUBTUXFLDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S2/c1-6-8(11)10(14)13-9(12-6)7-4-2-3-5-15-7/h7H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 305.27 g/mol, XLogP of 4.17, 1 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-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).