N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide

C17H15ClF3N3O3S — CID 90992072

IUPACN-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C1=CC(C(=S)NC(N)=O)(C(F)(F)F)C(O)(Cl)C=C1
InChIInChI=1S/C17H15ClF3N3O3S/c1-9(25)23-12-5-3-2-4-11(12)10-6-7-16(18,27)15(8-10,17(19,20)21)13(28)24-14(22)26/h2-8,27H,1H3,(H,23,25)(H3,22,24,26,28)
InChIKeyBZDFDZPSKUNOTH-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.07
Rot. Bonds3

About N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide

N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide (PubChem CID 90992072) has the molecular formula C17H15ClF3N3O3S and a molecular weight of 433.84 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide
PubChem CID90992072
Molecular FormulaC17H15ClF3N3O3S
Molecular Weight433.84 g/mol
Exact Mass433.05
IUPAC NameN-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C1=CC(C(=S)NC(N)=O)(C(F)(F)F)C(O)(Cl)C=C1
InChIInChI=1S/C17H15ClF3N3O3S/c1-9(25)23-12-5-3-2-4-11(12)10-6-7-16(18,27)15(8-10,17(19,20)21)13(28)24-14(22)26/h2-8,27H,1H3,(H,23,25)(H3,22,24,26,28)
InChIKeyBZDFDZPSKUNOTH-UHFFFAOYSA-N
XLogP3.07
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
CID 91054737
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide
CID 91295093
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
CID 91438325
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
CID 91514403
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
CID 90745419
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
CID 91360678
N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide
CID 90873044
N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide
CID 91229425
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide
CID 90999799
N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 91494559
N-(2-acetamidophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 167946081
N-(9,9'-spirobi[fluorene]-1-yl)acetamide
CID 175536540

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide (CID 90992072) is N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide is CC(=O)Nc1ccccc1C1=CC(C(=S)NC(N)=O)(C(F)(F)F)C(O)(Cl)C=C1.
What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide?
The InChIKey is BZDFDZPSKUNOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3S/c1-9(25)23-12-5-3-2-4-11(12)10-6-7-16(18,27)15(8-10,17(19,20)21)13(28)24-14(22)26/h2-8,27H,1H3,(H,23,25)(H3,22,24,26,28).
What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide?
N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide has a molecular weight of 433.84 g/mol, XLogP of 3.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide is sourced from PubChem (CID 90992072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).