6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione

C14H15ClN2OS — CID 106518971

IUPAC6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2ccc(Cl)c(OC)c2)[nH]1
InChIInChI=1S/C14H15ClN2OS/c1-4-12-16-13(8(2)14(19)17-12)9-5-6-10(15)11(7-9)18-3/h5-7H,4H2,1-3H3,(H,16,17,19)
InChIKeyHCXANGUCWXRUEG-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.34
Rot. Bonds3

About 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione

6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106518971) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106518971
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2ccc(Cl)c(OC)c2)[nH]1
InChIInChI=1S/C14H15ClN2OS/c1-4-12-16-13(8(2)14(19)17-12)9-5-6-10(15)11(7-9)18-3/h5-7H,4H2,1-3H3,(H,16,17,19)
InChIKeyHCXANGUCWXRUEG-UHFFFAOYSA-N
XLogP4.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione 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

6-(5-chloro-2-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106514723
6-(3,5-dimethoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106519169
2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514830
6-(2,6-dimethoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106522257
2-ethyl-5-methyl-6-(2-methyl-4-pyridinyl)-1H-pyrimidine-4-thione
CID 106521422
2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515497
2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106515648
2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516662
6-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
2-ethyl-6-(2-methoxy-3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523150
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106515166

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106518971) is 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1nc(=S)c(C)c(-c2ccc(Cl)c(OC)c2)[nH]1.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is HCXANGUCWXRUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-4-12-16-13(8(2)14(19)17-12)9-5-6-10(15)11(7-9)18-3/h5-7H,4H2,1-3H3,(H,16,17,19).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione?
6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 294.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).