N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide

C23H22ClFN4O3S — CID 91054737

IUPACN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
SMILESCN(C)C1(O)C=CC(c2ccccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O
InChIInChI=1S/C23H22ClFN4O3S/c1-29(2)23(32)12-11-14(13-22(23,24)20(33)28-21(26)31)15-7-4-6-10-18(15)27-19(30)16-8-3-5-9-17(16)25/h3-13,32H,1-2H3,(H,27,30)(H3,26,28,31,33)
InChIKeyOYTQWHIHRZJDBL-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.25
Rot. Bonds5

About N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide (PubChem CID 91054737) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
PubChem CID91054737
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC NameN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
SMILESCN(C)C1(O)C=CC(c2ccccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O
InChIInChI=1S/C23H22ClFN4O3S/c1-29(2)23(32)12-11-14(13-22(23,24)20(33)28-21(26)31)15-7-4-6-10-18(15)27-19(30)16-8-3-5-9-17(16)25/h3-13,32H,1-2H3,(H,27,30)(H3,26,28,31,33)
InChIKeyOYTQWHIHRZJDBL-UHFFFAOYSA-N
XLogP3.25
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[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-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide
CID 91295093
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)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide
CID 90992072
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-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
CID 91438325
N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide
CID 90873044
N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
N-(2-carbamothioylphenyl)-2,5-dichlorobenzamide
CID 28538198
2-fluoro-N-[2-(methylsulfamoyl)phenyl]benzamide
CID 61042650

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide (CID 91054737) is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide is CN(C)C1(O)C=CC(c2ccccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O.
What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
The InChIKey is OYTQWHIHRZJDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-29(2)23(32)12-11-14(13-22(23,24)20(33)28-21(26)31)15-7-4-6-10-18(15)27-19(30)16-8-3-5-9-17(16)25/h3-13,32H,1-2H3,(H,27,30)(H3,26,28,31,33).
What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide has a molecular weight of 488.97 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 91054737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).