N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C21H13ClF4N2O3S — CID 17114278

IUPACN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(F)c1F
InChIInChI=1S/C21H13ClF4N2O3S/c1-30-19-17(25)15(23)14(16(24)18(19)26)20(29)28-21(32)27-11-4-8-13(9-5-11)31-12-6-2-10(22)3-7-12/h2-9H,1H3,(H2,27,28,29,32)
InChIKeyWJGZXCJYZLQYSY-UHFFFAOYSA-N
MW484.86 g/mol
LogP5.82
Rot. Bonds5

About N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17114278) has the molecular formula C21H13ClF4N2O3S and a molecular weight of 484.86 g/mol. Its IUPAC name is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17114278
Molecular FormulaC21H13ClF4N2O3S
Molecular Weight484.86 g/mol
Exact Mass484.03
IUPAC NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(F)c1F
InChIInChI=1S/C21H13ClF4N2O3S/c1-30-19-17(25)15(23)14(16(24)18(19)26)20(29)28-21(32)27-11-4-8-13(9-5-11)31-12-6-2-10(22)3-7-12/h2-9H,1H3,(H2,27,28,29,32)
InChIKeyWJGZXCJYZLQYSY-UHFFFAOYSA-N
XLogP5.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.82
H-Bond Donors ≤ 52
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

N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 17103891
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
CID 141254821
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17114278) is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(F)c1F.
What is the InChIKey of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is WJGZXCJYZLQYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N2O3S/c1-30-19-17(25)15(23)14(16(24)18(19)26)20(29)28-21(32)27-11-4-8-13(9-5-11)31-12-6-2-10(22)3-7-12/h2-9H,1H3,(H2,27,28,29,32).
What are the key properties of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 484.86 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17114278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).