2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

C12H18N2S3 — CID 106476593

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H18N2S3/c1-4-9-10(17-6-5-16-9)11-13-8(3)7(2)12(15)14-11/h9-10H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyKDFOTBHRCIBDHT-UHFFFAOYSA-N
MW286.49 g/mol
LogP4.06
Rot. Bonds2

About 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476593) has the molecular formula C12H18N2S3 and a molecular weight of 286.49 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476593
Molecular FormulaC12H18N2S3
Molecular Weight286.49 g/mol
Exact Mass286.06
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H18N2S3/c1-4-9-10(17-6-5-16-9)11-13-8(3)7(2)12(15)14-11/h9-10H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyKDFOTBHRCIBDHT-UHFFFAOYSA-N
XLogP4.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475648
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475692
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
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476069
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476593) is 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c(C)c(C)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is KDFOTBHRCIBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S3/c1-4-9-10(17-6-5-16-9)11-13-8(3)7(2)12(15)14-11/h9-10H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 286.49 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).