2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C11H16N2S3 — CID 106477066

IUPAC2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CSCCS2)nc1=S
InChIInChI=1S/C11H16N2S3/c1-3-8-7(2)12-10(13-11(8)14)9-6-15-4-5-16-9/h9H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGDRQWUQNQRFOEU-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.53
Rot. Bonds2

About 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106477066) has the molecular formula C11H16N2S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106477066
Molecular FormulaC11H16N2S3
Molecular Weight272.46 g/mol
Exact Mass272.05
IUPAC Name2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CSCCS2)nc1=S
InChIInChI=1S/C11H16N2S3/c1-3-8-7(2)12-10(13-11(8)14)9-6-15-4-5-16-9/h9H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGDRQWUQNQRFOEU-UHFFFAOYSA-N
XLogP3.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.53
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-methyl-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine
CID 175795860
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-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
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
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475819
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106477066) is 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C2CSCCS2)nc1=S.
What is the InChIKey of 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is GDRQWUQNQRFOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S3/c1-3-8-7(2)12-10(13-11(8)14)9-6-15-4-5-16-9/h9H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 272.46 g/mol, XLogP of 3.53, 2 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)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).