3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

C14H17ClN2OS — CID 4688779

IUPAC3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCOc1ccc(Cl)cc1N1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C14H17ClN2OS/c1-9-8-14(2,3)16-13(19)17(9)11-7-10(15)5-6-12(11)18-4/h5-8H,1-4H3,(H,16,19)
InChIKeyVYMYFKXQYDCGTG-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.73
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 4688779) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID4688779
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCOc1ccc(Cl)cc1N1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C14H17ClN2OS/c1-9-8-14(2,3)16-13(19)17(9)11-7-10(15)5-6-12(11)18-4/h5-8H,1-4H3,(H,16,19)
InChIKeyVYMYFKXQYDCGTG-UHFFFAOYSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 4688779) is 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is COc1ccc(Cl)cc1N1C(=S)NC(C)(C)C=C1C.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is VYMYFKXQYDCGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-9-8-14(2,3)16-13(19)17(9)11-7-10(15)5-6-12(11)18-4/h5-8H,1-4H3,(H,16,19).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 296.82 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 4688779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).