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

C22H19ClFN3O3S2 — CID 91514403

IUPACN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
SMILESCSC1(O)C=CC(c2ccccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O
InChIInChI=1S/C22H19ClFN3O3S2/c1-32-22(30)11-10-13(12-21(22,23)19(31)27-20(25)29)14-6-3-5-9-17(14)26-18(28)15-7-2-4-8-16(15)24/h2-12,30H,1H3,(H,26,28)(H3,25,27,29,31)
InChIKeySFJJNJGHHVWYJX-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.06
Rot. Bonds5

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

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide (PubChem CID 91514403) has the molecular formula C22H19ClFN3O3S2 and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
PubChem CID91514403
Molecular FormulaC22H19ClFN3O3S2
Molecular Weight492.00 g/mol
Exact Mass491.05
IUPAC NameN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
SMILESCSC1(O)C=CC(c2ccccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O
InChIInChI=1S/C22H19ClFN3O3S2/c1-32-22(30)11-10-13(12-21(22,23)19(31)27-20(25)29)14-6-3-5-9-17(14)26-18(28)15-7-2-4-8-16(15)24/h2-12,30H,1H3,(H,26,28)(H3,25,27,29,31)
InChIKeySFJJNJGHHVWYJX-UHFFFAOYSA-N
XLogP4.06
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.06
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-[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-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-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810468
2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide
CID 2196206

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide (CID 91514403) is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide is CSC1(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-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
The InChIKey is SFJJNJGHHVWYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S2/c1-32-22(30)11-10-13(12-21(22,23)19(31)27-20(25)29)14-6-3-5-9-17(14)26-18(28)15-7-2-4-8-16(15)24/h2-12,30H,1H3,(H,26,28)(H3,25,27,29,31).
What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide?
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide has a molecular weight of 492.00 g/mol, XLogP of 4.06, 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-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 91514403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).