2-(4-propylphenoxy)pyrimidine-4-carbothioamide

C14H15N3OS — CID 107548625

IUPAC2-(4-propylphenoxy)pyrimidine-4-carbothioamide
SMILESCCCc1ccc(Oc2nccc(C(N)=S)n2)cc1
InChIInChI=1S/C14H15N3OS/c1-2-3-10-4-6-11(7-5-10)18-14-16-9-8-12(17-14)13(15)19/h4-9H,2-3H2,1H3,(H2,15,19)
InChIKeyWPVSFNGYPQCUOO-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.86
Rot. Bonds5

About 2-(4-propylphenoxy)pyrimidine-4-carbothioamide

2-(4-propylphenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548625) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(4-propylphenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-propylphenoxy)pyrimidine-4-carbothioamide
PubChem CID107548625
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-(4-propylphenoxy)pyrimidine-4-carbothioamide
SMILESCCCc1ccc(Oc2nccc(C(N)=S)n2)cc1
InChIInChI=1S/C14H15N3OS/c1-2-3-10-4-6-11(7-5-10)18-14-16-9-8-12(17-14)13(15)19/h4-9H,2-3H2,1H3,(H2,15,19)
InChIKeyWPVSFNGYPQCUOO-UHFFFAOYSA-N
XLogP2.86
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-propylphenoxy)pyrimidine-4-carbothioamide 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

2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622
2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548615
2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548423
2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546276
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
ethanamine;1-methoxy-4-propylbenzene
CID 19382800

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylphenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-propylphenoxy)pyrimidine-4-carbothioamide (CID 107548625) is 2-(4-propylphenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-propylphenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-propylphenoxy)pyrimidine-4-carbothioamide is CCCc1ccc(Oc2nccc(C(N)=S)n2)cc1.
What is the InChIKey of 2-(4-propylphenoxy)pyrimidine-4-carbothioamide?
The InChIKey is WPVSFNGYPQCUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-3-10-4-6-11(7-5-10)18-14-16-9-8-12(17-14)13(15)19/h4-9H,2-3H2,1H3,(H2,15,19).
What are the key properties of 2-(4-propylphenoxy)pyrimidine-4-carbothioamide?
2-(4-propylphenoxy)pyrimidine-4-carbothioamide has a molecular weight of 273.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylphenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).