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

C8H10N2S3 — CID 106476564

IUPAC2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CSCCS2)[nH]1
InChIInChI=1S/C8H10N2S3/c11-7-1-2-9-8(10-7)6-5-12-3-4-13-6/h1-2,6H,3-5H2,(H,9,10,11)
InChIKeyUVOPBBSJAZHSBJ-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.66
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476564) has the molecular formula C8H10N2S3 and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476564
Molecular FormulaC8H10N2S3
Molecular Weight230.38 g/mol
Exact Mass230.00
IUPAC Name2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C2CSCCS2)[nH]1
InChIInChI=1S/C8H10N2S3/c11-7-1-2-9-8(10-7)6-5-12-3-4-13-6/h1-2,6H,3-5H2,(H,9,10,11)
InChIKeyUVOPBBSJAZHSBJ-UHFFFAOYSA-N
XLogP2.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.66
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 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106476564) is 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione is S=c1ccnc(C2CSCCS2)[nH]1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is UVOPBBSJAZHSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S3/c11-7-1-2-9-8(10-7)6-5-12-3-4-13-6/h1-2,6H,3-5H2,(H,9,10,11).
What are the key properties of 2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 230.38 g/mol, XLogP of 2.66, 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).