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'}

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

N-[[3-fluoro-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11684236
2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
CID 54788250
N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424567
N'-[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 23153603
4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
CID 87651103
4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide
CID 87203861
N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
CID 87542173
4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 89033199
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
N-[[4-(1-benzylpyrrolo[2,3-c]pyridin-7-yl)oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide;molecular hydrogen
CID 143455164
N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide
CID 23153359
4-[[4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
CID 59457681

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).