N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C19H13ClF2N4O2S — CID 11553844

IUPACN-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(Oc2cc(Cl)ncn2)c(F)c1
InChIInChI=1S/C19H13ClF2N4O2S/c20-16-9-18(24-10-23-16)28-15-6-5-13(8-14(15)22)25-19(29)26-17(27)7-11-1-3-12(21)4-2-11/h1-6,8-10H,7H2,(H2,25,26,27,29)
InChIKeyJFKJVQHJHCUMOW-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.26
Rot. Bonds5

About N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11553844) has the molecular formula C19H13ClF2N4O2S and a molecular weight of 434.86 g/mol. Its IUPAC name is N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID11553844
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.86 g/mol
Exact Mass434.04
IUPAC NameN-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(Oc2cc(Cl)ncn2)c(F)c1
InChIInChI=1S/C19H13ClF2N4O2S/c20-16-9-18(24-10-23-16)28-15-6-5-13(8-14(15)22)25-19(29)26-17(27)7-11-1-3-12(21)4-2-11/h1-6,8-10H,7H2,(H2,25,26,27,29)
InChIKeyJFKJVQHJHCUMOW-UHFFFAOYSA-N
XLogP4.26
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 11553844) is N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(Oc2cc(Cl)ncn2)c(F)c1.
What is the InChIKey of N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is JFKJVQHJHCUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2S/c20-16-9-18(24-10-23-16)28-15-6-5-13(8-14(15)22)25-19(29)26-17(27)7-11-1-3-12(21)4-2-11/h1-6,8-10H,7H2,(H2,25,26,27,29).
What are the key properties of N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 434.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11553844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).