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

C11H14N2S3 — CID 106478579

IUPAC6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CSCCS2)n1
InChIInChI=1S/C11H14N2S3/c14-10-5-8(7-1-2-7)12-11(13-10)9-6-15-3-4-16-9/h5,7,9H,1-4,6H2,(H,12,13,14)
InChIKeyVEMOUOXNZQQKOW-UHFFFAOYSA-N
MW270.45 g/mol
LogP3.54
Rot. Bonds2

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

6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478579) has the molecular formula C11H14N2S3 and a molecular weight of 270.45 g/mol. Its IUPAC name is 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478579
Molecular FormulaC11H14N2S3
Molecular Weight270.45 g/mol
Exact Mass270.03
IUPAC Name6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CSCCS2)n1
InChIInChI=1S/C11H14N2S3/c14-10-5-8(7-1-2-7)12-11(13-10)9-6-15-3-4-16-9/h5,7,9H,1-4,6H2,(H,12,13,14)
InChIKeyVEMOUOXNZQQKOW-UHFFFAOYSA-N
XLogP3.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 53.54
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-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106478579) is 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(C2CSCCS2)n1.
What is the InChIKey of 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is VEMOUOXNZQQKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S3/c14-10-5-8(7-1-2-7)12-11(13-10)9-6-15-3-4-16-9/h5,7,9H,1-4,6H2,(H,12,13,14).
What are the key properties of 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 270.45 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).