2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H14N2OS — CID 106475357

IUPAC2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1occc1-c1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C12H14N2OS/c1-7(2)10-6-11(16)14-12(13-10)9-4-5-15-8(9)3/h4-7H,1-3H3,(H,13,14,16)
InChIKeyXUQNNZQDDCLYBO-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.83
Rot. Bonds2

About 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475357) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475357
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1occc1-c1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C12H14N2OS/c1-7(2)10-6-11(16)14-12(13-10)9-4-5-15-8(9)3/h4-7H,1-3H3,(H,13,14,16)
InChIKeyXUQNNZQDDCLYBO-UHFFFAOYSA-N
XLogP3.83
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.83
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-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475357) is 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is Cc1occc1-c1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is XUQNNZQDDCLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-7(2)10-6-11(16)14-12(13-10)9-4-5-15-8(9)3/h4-7H,1-3H3,(H,13,14,16).
What are the key properties of 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 234.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).