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

C10H17N3S — CID 106476418

IUPAC2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
SMILESCCN(CC)CCc1nccc(=S)[nH]1
InChIInChI=1S/C10H17N3S/c1-3-13(4-2)8-6-9-11-7-5-10(14)12-9/h5,7H,3-4,6,8H2,1-2H3,(H,11,12,14)
InChIKeyMNJYUPKZUGEQJJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.02
Rot. Bonds5

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

2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione (PubChem CID 106476418) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
PubChem CID106476418
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
SMILESCCN(CC)CCc1nccc(=S)[nH]1
InChIInChI=1S/C10H17N3S/c1-3-13(4-2)8-6-9-11-7-5-10(14)12-9/h5,7H,3-4,6,8H2,1-2H3,(H,11,12,14)
InChIKeyMNJYUPKZUGEQJJ-UHFFFAOYSA-N
XLogP2.02
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.02
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

4(3H)-Pyrimidinethione, 2-methyl-
CID 5371496
2-ethyl-1H-pyrimidine-6-thione
CID 20296804
2-hexyl-1H-pyrimidine-6-thione
CID 20296821
2-tert-butyl-1H-pyrimidine-6-thione
CID 121602236
2-propyl-1H-pyrimidine-6-thione
CID 121602238
2-propan-2-yl-1H-pyrimidine-6-thione
CID 121602240
2-(2-methylpropyl)-1H-pyrimidine-6-thione
CID 121602538
2-[2-(diethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475661
2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106476402
2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione
CID 106476443
2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione
CID 106476479
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106476487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione (CID 106476418) is 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione is CCN(CC)CCc1nccc(=S)[nH]1.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione?
The InChIKey is MNJYUPKZUGEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-3-13(4-2)8-6-9-11-7-5-10(14)12-9/h5,7H,3-4,6,8H2,1-2H3,(H,11,12,14).
What are the key properties of 2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione?
2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione has a molecular weight of 211.33 g/mol, XLogP of 2.02, 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]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).