2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione

C12H21N3S — CID 106476684

IUPAC2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H21N3S/c1-5-15(6-2)8-7-11-13-10(4)9(3)12(16)14-11/h5-8H2,1-4H3,(H,13,14,16)
InChIKeyBVIVCSAJTLVWMK-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.64
Rot. Bonds5

About 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione

2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476684) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476684
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCN(CC)CCc1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H21N3S/c1-5-15(6-2)8-7-11-13-10(4)9(3)12(16)14-11/h5-8H2,1-4H3,(H,13,14,16)
InChIKeyBVIVCSAJTLVWMK-UHFFFAOYSA-N
XLogP2.64
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.64
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

2,5,6-Trimethyl-3-propan-2-ylpyrimidine-4-thione
CID 117733729
5-(aminomethyl)-2-cyclopropyl-6-methyl-1H-pyrimidine-4-thione
CID 82505499
5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2-[2-(diethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475661
2-[2-(dimethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475678
6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
CID 106475929
2-tert-butyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476580
2-(1,4-dimethylpiperazin-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476669
2-[2-(dimethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476703
2-[(dimethylamino)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476734
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476741

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476684) is 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione is CCN(CC)CCc1nc(=S)c(C)c(C)[nH]1.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is BVIVCSAJTLVWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-5-15(6-2)8-7-11-13-10(4)9(3)12(16)14-11/h5-8H2,1-4H3,(H,13,14,16).
What are the key properties of 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).