6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

C12H16N2S3 — CID 106478350

IUPAC6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C12H16N2S3/c1-7-11(17-5-4-16-7)12-13-9(8-2-3-8)6-10(15)14-12/h6-8,11H,2-5H2,1H3,(H,13,14,15)
InChIKeyYIXSZLZFHDBUKL-UHFFFAOYSA-N
MW284.48 g/mol
LogP3.93
Rot. Bonds2

About 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478350) has the molecular formula C12H16N2S3 and a molecular weight of 284.48 g/mol. Its IUPAC name is 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478350
Molecular FormulaC12H16N2S3
Molecular Weight284.48 g/mol
Exact Mass284.05
IUPAC Name6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C12H16N2S3/c1-7-11(17-5-4-16-7)12-13-9(8-2-3-8)6-10(15)14-12/h6-8,11H,2-5H2,1H3,(H,13,14,15)
InChIKeyYIXSZLZFHDBUKL-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106478350) is 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCCSC1c1nc(=S)cc(C2CC2)[nH]1.
What is the InChIKey of 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is YIXSZLZFHDBUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S3/c1-7-11(17-5-4-16-7)12-13-9(8-2-3-8)6-10(15)14-12/h6-8,11H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 284.48 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).