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

C10H14N2S3 — CID 106476812

IUPAC2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCS2)nc(=S)c1C
InChIInChI=1S/C10H14N2S3/c1-6-7(2)11-9(12-10(6)13)8-5-14-3-4-15-8/h8H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyKNRGUQCZCQYGGS-UHFFFAOYSA-N
MW258.44 g/mol
LogP3.28
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476812) has the molecular formula C10H14N2S3 and a molecular weight of 258.44 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476812
Molecular FormulaC10H14N2S3
Molecular Weight258.44 g/mol
Exact Mass258.03
IUPAC Name2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCS2)nc(=S)c1C
InChIInChI=1S/C10H14N2S3/c1-6-7(2)11-9(12-10(6)13)8-5-14-3-4-15-8/h8H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyKNRGUQCZCQYGGS-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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

6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475567
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475692
2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475790
2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476590
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476601
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5,6-dimethyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476695
2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476696
2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476698
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476812) is 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CSCCS2)nc(=S)c1C.
What is the InChIKey of 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is KNRGUQCZCQYGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S3/c1-6-7(2)11-9(12-10(6)13)8-5-14-3-4-15-8/h8H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 258.44 g/mol, XLogP of 3.28, 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)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).