2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide

C11H6Cl3N3OS — CID 107548379

IUPAC2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C11H6Cl3N3OS/c12-5-3-7(14)9(4-6(5)13)18-11-16-2-1-8(17-11)10(15)19/h1-4H,(H2,15,19)
InChIKeyDPKCZUAXBIZGTQ-UHFFFAOYSA-N
MW334.62 g/mol
LogP3.86
Rot. Bonds3

About 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide

2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide (PubChem CID 107548379) has the molecular formula C11H6Cl3N3OS and a molecular weight of 334.62 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
PubChem CID107548379
Molecular FormulaC11H6Cl3N3OS
Molecular Weight334.62 g/mol
Exact Mass332.93
IUPAC Name2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C11H6Cl3N3OS/c12-5-3-7(14)9(4-6(5)13)18-11-16-2-1-8(17-11)10(15)19/h1-4H,(H2,15,19)
InChIKeyDPKCZUAXBIZGTQ-UHFFFAOYSA-N
XLogP3.86
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
CID 107548649
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659
2-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-(4,5-dichloro-2-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551290
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-cycloheptyloxypyrimidine-4-carbothioamide
CID 107548590

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide (CID 107548379) is 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Oc2cc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide?
The InChIKey is DPKCZUAXBIZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3N3OS/c12-5-3-7(14)9(4-6(5)13)18-11-16-2-1-8(17-11)10(15)19/h1-4H,(H2,15,19).
What are the key properties of 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide?
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide has a molecular weight of 334.62 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).