3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione

C15H22N6O2S2 — CID 990768

IUPAC3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione
SMILESCc1cc(SCc2nn(CN(C)C)c(=S)o2)nc(N2CCOCC2)n1
InChIInChI=1S/C15H22N6O2S2/c1-11-8-13(17-14(16-11)20-4-6-22-7-5-20)25-9-12-18-21(10-19(2)3)15(24)23-12/h8H,4-7,9-10H2,1-3H3
InChIKeyPKZBLYDHSYDVRY-UHFFFAOYSA-N
MW382.52 g/mol
LogP1.95
Rot. Bonds6

About 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione

3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione (PubChem CID 990768) has the molecular formula C15H22N6O2S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione
PubChem CID990768
Molecular FormulaC15H22N6O2S2
Molecular Weight382.52 g/mol
Exact Mass382.12
IUPAC Name3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione
SMILESCc1cc(SCc2nn(CN(C)C)c(=S)o2)nc(N2CCOCC2)n1
InChIInChI=1S/C15H22N6O2S2/c1-11-8-13(17-14(16-11)20-4-6-22-7-5-20)25-9-12-18-21(10-19(2)3)15(24)23-12/h8H,4-7,9-10H2,1-3H3
InChIKeyPKZBLYDHSYDVRY-UHFFFAOYSA-N
XLogP1.95
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione (CID 990768) is 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione is Cc1cc(SCc2nn(CN(C)C)c(=S)o2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is PKZBLYDHSYDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S2/c1-11-8-13(17-14(16-11)20-4-6-22-7-5-20)25-9-12-18-21(10-19(2)3)15(24)23-12/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione?
3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 382.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-5-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 990768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).