O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate

C17H19FN2OS — CID 71433260

IUPACO-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
InChIInChI=1S/C17H19FN2OS/c1-5-21-17(22)14-15(10(2)3)19-11(4)20-16(14)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3
InChIKeyQRNSJLBZSQSPAZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.43
Rot. Bonds4

About O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate

O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate (PubChem CID 71433260) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
PubChem CID71433260
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC NameO-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
InChIInChI=1S/C17H19FN2OS/c1-5-21-17(22)14-15(10(2)3)19-11(4)20-16(14)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3
InChIKeyQRNSJLBZSQSPAZ-UHFFFAOYSA-N
XLogP4.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
CID 9819937
Methyl 5-methyl-2,6-diphenylpyrimidin-4-yl ether
CID 817561
Ethyl 4-(4-fluorophenyl)-2-methoxy-6-propan-2-ylpyrimidine-5-carboxylate
CID 21713224
Ethyl 2-ethyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 122219394
Ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 139241110
Ethyl 4-(4-fluorophenyl)-6-methyl-2-octylpyrimidine-5-carboxylate
CID 139241115
Ethyl 4-(4-fluorophenyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylate
CID 139241118
4-[3-(1-Methoxyethyl)phenyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
CID 56701958
N-[5-(1,3-Dioxolan-2-yl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide
CID 12001992
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-phenyl-5-ethoxycarbonyl-pyrimidine
CID 14460145
Ethyl 4-(4-fluorophenyl)-2,6-dimethyl-5-pyrimidinecarboxylate
CID 14513884
4-(4-Fluorophenyl)-2,6-dimethyl-5-pyrimidinemethanol
CID 14513885

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate (CID 71433260) is O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate is CCOC(=S)c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C.
What is the InChIKey of O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
The InChIKey is QRNSJLBZSQSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-5-21-17(22)14-15(10(2)3)19-11(4)20-16(14)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3.
What are the key properties of O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate has a molecular weight of 318.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate is sourced from PubChem (CID 71433260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).