N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide

C20H17FN4O4S — CID 141254802

IUPACN-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide
SMILESCOc1cc(OC)nc(Oc2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H17FN4O4S/c1-27-16-11-17(28-2)24-19(23-16)29-15-9-7-14(8-10-15)22-20(30)25-18(26)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H2,22,25,26,30)
InChIKeySVOFSJWJFKGOIK-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.55
Rot. Bonds6

About N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide

N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 141254802) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide
PubChem CID141254802
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide
SMILESCOc1cc(OC)nc(Oc2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H17FN4O4S/c1-27-16-11-17(28-2)24-19(23-16)29-15-9-7-14(8-10-15)22-20(30)25-18(26)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H2,22,25,26,30)
InChIKeySVOFSJWJFKGOIK-UHFFFAOYSA-N
XLogP3.55
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
CID 141254821
N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 141254822
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 4615865
4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 6410986
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide (CID 141254802) is N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide is COc1cc(OC)nc(Oc2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is SVOFSJWJFKGOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-27-16-11-17(28-2)24-19(23-16)29-15-9-7-14(8-10-15)22-20(30)25-18(26)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H2,22,25,26,30).
What are the key properties of N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide?
N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 428.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 141254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).