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

C12H16N2S2 — CID 106478428

IUPAC6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CCCCS2)n1
InChIInChI=1S/C12H16N2S2/c15-11-7-9(8-4-5-8)13-12(14-11)10-3-1-2-6-16-10/h7-8,10H,1-6H2,(H,13,14,15)
InChIKeyVLKIDTRAKRIHDG-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.97
Rot. Bonds2

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

6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478428) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478428
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CCCCS2)n1
InChIInChI=1S/C12H16N2S2/c15-11-7-9(8-4-5-8)13-12(14-11)10-3-1-2-6-16-10/h7-8,10H,1-6H2,(H,13,14,15)
InChIKeyVLKIDTRAKRIHDG-UHFFFAOYSA-N
XLogP3.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106478428) is 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(C2CCCCS2)n1.
What is the InChIKey of 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is VLKIDTRAKRIHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c15-11-7-9(8-4-5-8)13-12(14-11)10-3-1-2-6-16-10/h7-8,10H,1-6H2,(H,13,14,15).
What are the key properties of 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 252.41 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).