2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide

C15H12ClF4N3O3S — CID 18740538

IUPAC2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
SMILESCCONC(=S)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClF4N3O3S/c1-3-26-21-13(27)7-4-10(9(17)5-8(7)16)23-12(24)6-11(15(18,19)20)22(2)14(23)25/h4-6H,3H2,1-2H3,(H,21,27)
InChIKeyAANVNJDJRNQUSR-UHFFFAOYSA-N
MW425.79 g/mol
LogP2.56
Rot. Bonds4

About 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide

2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide (PubChem CID 18740538) has the molecular formula C15H12ClF4N3O3S and a molecular weight of 425.79 g/mol. Its IUPAC name is 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
PubChem CID18740538
Molecular FormulaC15H12ClF4N3O3S
Molecular Weight425.79 g/mol
Exact Mass425.02
IUPAC Name2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
SMILESCCONC(=S)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClF4N3O3S/c1-3-26-21-13(27)7-4-10(9(17)5-8(7)16)23-12(24)6-11(15(18,19)20)22(2)14(23)25/h4-6H,3H2,1-2H3,(H,21,27)
InChIKeyAANVNJDJRNQUSR-UHFFFAOYSA-N
XLogP2.56
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide (CID 18740538) is 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide is CCONC(=S)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
The InChIKey is AANVNJDJRNQUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N3O3S/c1-3-26-21-13(27)7-4-10(9(17)5-8(7)16)23-12(24)6-11(15(18,19)20)22(2)14(23)25/h4-6H,3H2,1-2H3,(H,21,27).
What are the key properties of 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide?
2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide has a molecular weight of 425.79 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 18740538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).