2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

C10H9BrN2S2 — CID 106476810

IUPAC2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ccc(Br)s2)nc(=S)c1C
InChIInChI=1S/C10H9BrN2S2/c1-5-6(2)12-9(13-10(5)14)7-3-4-8(11)15-7/h3-4H,1-2H3,(H,12,13,14)
InChIKeyORHAVVPDBDOSEY-UHFFFAOYSA-N
MW301.23 g/mol
LogP4.25
Rot. Bonds1

About 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476810) has the molecular formula C10H9BrN2S2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476810
Molecular FormulaC10H9BrN2S2
Molecular Weight301.23 g/mol
Exact Mass299.94
IUPAC Name2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ccc(Br)s2)nc(=S)c1C
InChIInChI=1S/C10H9BrN2S2/c1-5-6(2)12-9(13-10(5)14)7-3-4-8(11)15-7/h3-4H,1-2H3,(H,12,13,14)
InChIKeyORHAVVPDBDOSEY-UHFFFAOYSA-N
XLogP4.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 54.25
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 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476810) is 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(-c2ccc(Br)s2)nc(=S)c1C.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is ORHAVVPDBDOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S2/c1-5-6(2)12-9(13-10(5)14)7-3-4-8(11)15-7/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 301.23 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).