2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione

C10H14F2N2OS — CID 106476108

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C10H14F2N2OS/c1-2-7-5-10(16)14-9(13-7)3-4-15-6-8(11)12/h5,8H,2-4,6H2,1H3,(H,13,14,16)
InChIKeyMEEPWAGUMSYKCS-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione

2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476108) has the molecular formula C10H14F2N2OS and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476108
Molecular FormulaC10H14F2N2OS
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CCOCC(F)F)[nH]1
InChIInChI=1S/C10H14F2N2OS/c1-2-7-5-10(16)14-9(13-7)3-4-15-6-8(11)12/h5,8H,2-4,6H2,1H3,(H,13,14,16)
InChIKeyMEEPWAGUMSYKCS-UHFFFAOYSA-N
XLogP2.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136842459
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 103150869
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477616
2-(2-ethoxyethyl)-4-ethyl-1H-pyrimidin-6-one
CID 136745753
2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481393
3-(2,2-difluoroethoxy)-N-(5-ethyl-1H-pyrazol-3-yl)propanamide
CID 103209298
2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476244
2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
CID 103150548
3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136842486

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione (CID 106476108) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CCOCC(F)F)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is MEEPWAGUMSYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2OS/c1-2-7-5-10(16)14-9(13-7)3-4-15-6-8(11)12/h5,8H,2-4,6H2,1H3,(H,13,14,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione?
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 248.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).