N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide

C23H21ClFN3O3S2 — CID 91229425

IUPACN-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide
SMILESCSC1(O)C=CC(c2cccc(NC(=O)c3ccccc3F)c2C)=CC1(Cl)C(=S)NC(N)=O
InChIInChI=1S/C23H21ClFN3O3S2/c1-13-15(7-5-9-18(13)27-19(29)16-6-3-4-8-17(16)25)14-10-11-23(31,33-2)22(24,12-14)20(32)28-21(26)30/h3-12,31H,1-2H3,(H,27,29)(H3,26,28,30,32)
InChIKeyQTHOMGAKRATZSC-UHFFFAOYSA-N
MW506.02 g/mol
LogP4.36
Rot. Bonds5

About N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide

N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 91229425) has the molecular formula C23H21ClFN3O3S2 and a molecular weight of 506.02 g/mol. Its IUPAC name is N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide
PubChem CID91229425
Molecular FormulaC23H21ClFN3O3S2
Molecular Weight506.02 g/mol
Exact Mass505.07
IUPAC NameN-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide
SMILESCSC1(O)C=CC(c2cccc(NC(=O)c3ccccc3F)c2C)=CC1(Cl)C(=S)NC(N)=O
InChIInChI=1S/C23H21ClFN3O3S2/c1-13-15(7-5-9-18(13)27-19(29)16-6-3-4-8-17(16)25)14-10-11-23(31,33-2)22(24,12-14)20(32)28-21(26)30/h3-12,31H,1-2H3,(H,27,29)(H3,26,28,30,32)
InChIKeyQTHOMGAKRATZSC-UHFFFAOYSA-N
XLogP4.36
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 54.36
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-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide
CID 90999799
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-ethoxy-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
CID 90745419
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-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
CID 91360678
N-[2-[3-(carbamoylcarbamothioyl)-4-chloro-4-hydroxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]acetamide
CID 90992072
N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide
CID 90873044
N-(3-bromo-2-methylphenyl)-2-fluorobenzamide
CID 66606524
N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
CID 107096806
2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide
CID 2196206

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide (CID 91229425) is N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide is CSC1(O)C=CC(c2cccc(NC(=O)c3ccccc3F)c2C)=CC1(Cl)C(=S)NC(N)=O.
What is the InChIKey of N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is QTHOMGAKRATZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S2/c1-13-15(7-5-9-18(13)27-19(29)16-6-3-4-8-17(16)25)14-10-11-23(31,33-2)22(24,12-14)20(32)28-21(26)30/h3-12,31H,1-2H3,(H,27,29)(H3,26,28,30,32).
What are the key properties of N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide?
N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 506.02 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 91229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).