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

C9H12N2S3 — CID 106476315

IUPAC2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCC1SCCSC1c1nccc(=S)[nH]1
InChIInChI=1S/C9H12N2S3/c1-6-8(14-5-4-13-6)9-10-3-2-7(12)11-9/h2-3,6,8H,4-5H2,1H3,(H,10,11,12)
InChIKeyLDIWPDGNQROLGB-UHFFFAOYSA-N
MW244.41 g/mol
LogP3.05
Rot. Bonds1

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

2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476315) has the molecular formula C9H12N2S3 and a molecular weight of 244.41 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476315
Molecular FormulaC9H12N2S3
Molecular Weight244.41 g/mol
Exact Mass244.02
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCC1SCCSC1c1nccc(=S)[nH]1
InChIInChI=1S/C9H12N2S3/c1-6-8(14-5-4-13-6)9-10-3-2-7(12)11-9/h2-3,6,8H,4-5H2,1H3,(H,10,11,12)
InChIKeyLDIWPDGNQROLGB-UHFFFAOYSA-N
XLogP3.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.41
LogP ≤ 53.05
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-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476312
2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476316
2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
CID 106476326
2-(thian-2-yl)-1H-pyrimidine-6-thione
CID 106476404
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476434
2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476435
2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476437
2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476458
2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476521
2-(thiolan-2-yl)-1H-pyrimidine-6-thione
CID 106476527
2-(methylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476548
2-(propylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476558

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106476315) is 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is CC1SCCSC1c1nccc(=S)[nH]1.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is LDIWPDGNQROLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S3/c1-6-8(14-5-4-13-6)9-10-3-2-7(12)11-9/h2-3,6,8H,4-5H2,1H3,(H,10,11,12).
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 244.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).