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

C9H12N2S3 — CID 106475790

IUPAC2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C9H12N2S3/c1-6-4-8(12)11-9(10-6)7-5-13-2-3-14-7/h4,7H,2-3,5H2,1H3,(H,10,11,12)
InChIKeyVBNMVTVFAZAKOY-UHFFFAOYSA-N
MW244.41 g/mol
LogP2.97
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475790) has the molecular formula C9H12N2S3 and a molecular weight of 244.41 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475790
Molecular FormulaC9H12N2S3
Molecular Weight244.41 g/mol
Exact Mass244.02
IUPAC Name2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C9H12N2S3/c1-6-4-8(12)11-9(10-6)7-5-13-2-3-14-7/h4,7H,2-3,5H2,1H3,(H,10,11,12)
InChIKeyVBNMVTVFAZAKOY-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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
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
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
6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475567
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
6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475648
6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475672

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106475790) is 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CSCCS2)[nH]1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is VBNMVTVFAZAKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S3/c1-6-4-8(12)11-9(10-6)7-5-13-2-3-14-7/h4,7H,2-3,5H2,1H3,(H,10,11,12).
What are the key properties of 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 244.41 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).