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

C22H14ClF4N3O3S — CID 17114280

IUPACN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(F)c1F
InChIInChI=1S/C22H14ClF4N3O3S/c1-33-19-17(26)15(24)14(16(25)18(19)27)21(32)30-22(34)29-11-6-4-5-10(9-11)28-20(31)12-7-2-3-8-13(12)23/h2-9H,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyPFUXUVZPIJVDTP-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.28
Rot. Bonds5

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

N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17114280) has the molecular formula C22H14ClF4N3O3S and a molecular weight of 511.88 g/mol. Its IUPAC name is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17114280
Molecular FormulaC22H14ClF4N3O3S
Molecular Weight511.88 g/mol
Exact Mass511.04
IUPAC NameN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(F)c1F
InChIInChI=1S/C22H14ClF4N3O3S/c1-33-19-17(26)15(24)14(16(25)18(19)27)21(32)30-22(34)29-11-6-4-5-10(9-11)28-20(31)12-7-2-3-8-13(12)23/h2-9H,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyPFUXUVZPIJVDTP-UHFFFAOYSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 55.28
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'}

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Related Compounds

2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 23100463
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
N-(3-acetamidophenyl)-2-chlorobenzamide
CID 792012
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17114280) is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(F)c1F.
What is the InChIKey of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is PFUXUVZPIJVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O3S/c1-33-19-17(26)15(24)14(16(25)18(19)27)21(32)30-22(34)29-11-6-4-5-10(9-11)28-20(31)12-7-2-3-8-13(12)23/h2-9H,1H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 511.88 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17114280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).