6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

C10H14N2S3 — CID 106475567

IUPAC6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2SCCSC2C)[nH]1
InChIInChI=1S/C10H14N2S3/c1-6-5-8(13)12-10(11-6)9-7(2)14-3-4-15-9/h5,7,9H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyWGFXPSMPNQNXAX-UHFFFAOYSA-N
MW258.44 g/mol
LogP3.36
Rot. Bonds1

About 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475567) has the molecular formula C10H14N2S3 and a molecular weight of 258.44 g/mol. Its IUPAC name is 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475567
Molecular FormulaC10H14N2S3
Molecular Weight258.44 g/mol
Exact Mass258.03
IUPAC Name6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2SCCSC2C)[nH]1
InChIInChI=1S/C10H14N2S3/c1-6-5-8(13)12-10(11-6)9-7(2)14-3-4-15-9/h5,7,9H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyWGFXPSMPNQNXAX-UHFFFAOYSA-N
XLogP3.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475284
2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475285
2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475290
2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475540
2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475564
2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475568
6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106475577

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106475567) is 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2SCCSC2C)[nH]1.
What is the InChIKey of 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is WGFXPSMPNQNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S3/c1-6-5-8(13)12-10(11-6)9-7(2)14-3-4-15-9/h5,7,9H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 258.44 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).