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

C17H13F4N3O3S — CID 22776426

IUPACN-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)c(F)c1F
InChIInChI=1S/C17H13F4N3O3S/c1-7(25)22-8-3-5-9(6-4-8)23-17(28)24-16(26)10-11(18)13(20)15(27-2)14(21)12(10)19/h3-6H,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyAWVSHTQCNPNLPL-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.34
Rot. Bonds4

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

N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 22776426) has the molecular formula C17H13F4N3O3S and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID22776426
Molecular FormulaC17H13F4N3O3S
Molecular Weight415.37 g/mol
Exact Mass415.06
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)c(F)c1F
InChIInChI=1S/C17H13F4N3O3S/c1-7(25)22-8-3-5-9(6-4-8)23-17(28)24-16(26)10-11(18)13(20)15(27-2)14(21)12(10)19/h3-6H,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyAWVSHTQCNPNLPL-UHFFFAOYSA-N
XLogP3.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide 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-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 17103891
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 17115591
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22778050
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17104896

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 22776426) is N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)c(F)c1F.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is AWVSHTQCNPNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3S/c1-7(25)22-8-3-5-9(6-4-8)23-17(28)24-16(26)10-11(18)13(20)15(27-2)14(21)12(10)19/h3-6H,1-2H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 415.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 22776426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).