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

C13H20N2S3 — CID 106476963

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CSC(C)C(C)S2)nc1=S
InChIInChI=1S/C13H20N2S3/c1-5-10-7(2)14-12(15-13(10)16)11-6-17-8(3)9(4)18-11/h8-9,11H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyDHMPSISTCBNNQH-UHFFFAOYSA-N
MW300.52 g/mol
LogP4.31
Rot. Bonds2

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

2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476963) has the molecular formula C13H20N2S3 and a molecular weight of 300.52 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476963
Molecular FormulaC13H20N2S3
Molecular Weight300.52 g/mol
Exact Mass300.08
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CSC(C)C(C)S2)nc1=S
InChIInChI=1S/C13H20N2S3/c1-5-10-7(2)14-12(15-13(10)16)11-6-17-8(3)9(4)18-11/h8-9,11H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyDHMPSISTCBNNQH-UHFFFAOYSA-N
XLogP4.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.31
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-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476963) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C2CSC(C)C(C)S2)nc1=S.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is DHMPSISTCBNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S3/c1-5-10-7(2)14-12(15-13(10)16)11-6-17-8(3)9(4)18-11/h8-9,11H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 300.52 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).