2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione

C13H23N3S — CID 106475406

IUPAC2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C13H23N3S/c1-5-16(6-2)8-7-12-14-11(10(3)4)9-13(17)15-12/h9-10H,5-8H2,1-4H3,(H,14,15,17)
InChIKeyUBVXUEFOWHZJIF-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione

2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475406) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475406
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C13H23N3S/c1-5-16(6-2)8-7-12-14-11(10(3)4)9-13(17)15-12/h9-10H,5-8H2,1-4H3,(H,14,15,17)
InChIKeyUBVXUEFOWHZJIF-UHFFFAOYSA-N
XLogP3.15
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Tert-butyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 91449481
2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234
2-(2-Methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
CID 123182298
2-(2-Methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide
CID 123370938
2-Cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide
CID 123701598
6-Ethyl-4-methyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 153569877
3-methyl-2,6-di(propan-2-yl)-4H-pyrimidine
CID 156306574
2,6-Di(propan-2-yl)-1,4-dihydropyrimidine
CID 167420555
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475406) is 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione is CCN(CC)CCc1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is UBVXUEFOWHZJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-5-16(6-2)8-7-12-14-11(10(3)4)9-13(17)15-12/h9-10H,5-8H2,1-4H3,(H,14,15,17).
What are the key properties of 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 253.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).