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

C13H18N2S3 — CID 106478351

IUPAC6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C13H18N2S3/c1-2-10-12(18-6-5-17-10)13-14-9(8-3-4-8)7-11(16)15-13/h7-8,10,12H,2-6H2,1H3,(H,14,15,16)
InChIKeyDSXOJRMDUDHAEW-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.32
Rot. Bonds3

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

6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478351) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478351
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC Name6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(C2CC2)[nH]1
InChIInChI=1S/C13H18N2S3/c1-2-10-12(18-6-5-17-10)13-14-9(8-3-4-8)7-11(16)15-13/h7-8,10,12H,2-6H2,1H3,(H,14,15,16)
InChIKeyDSXOJRMDUDHAEW-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.32
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-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106478351) is 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)cc(C2CC2)[nH]1.
What is the InChIKey of 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is DSXOJRMDUDHAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S3/c1-2-10-12(18-6-5-17-10)13-14-9(8-3-4-8)7-11(16)15-13/h7-8,10,12H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 298.50 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).