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

C10H14N2S2 — CID 106475648

IUPAC6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CCCCS2)[nH]1
InChIInChI=1S/C10H14N2S2/c1-7-6-9(13)12-10(11-7)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3,(H,11,12,13)
InChIKeyHLQDPSIWQPSKGT-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.41
Rot. Bonds1

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

6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475648) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475648
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CCCCS2)[nH]1
InChIInChI=1S/C10H14N2S2/c1-7-6-9(13)12-10(11-7)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3,(H,11,12,13)
InChIKeyHLQDPSIWQPSKGT-UHFFFAOYSA-N
XLogP3.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.41
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 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106475648) is 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CCCCS2)[nH]1.
What is the InChIKey of 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is HLQDPSIWQPSKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-7-6-9(13)12-10(11-7)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 226.37 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).