N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide

C20H15ClF3N3O4S2 — CID 91438325

IUPACN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
SMILESNC(=O)NC(=S)C1(Cl)C=C(c2ccccc2NC(=O)c2ccco2)C=CC1(O)SC(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4S2/c21-18(16(32)27-17(25)29)10-11(7-8-19(18,30)33-20(22,23)24)12-4-1-2-5-13(12)26-15(28)14-6-3-9-31-14/h1-10,30H,(H,26,28)(H3,25,27,29,32)
InChIKeyHUZCEEFARBBPHP-UHFFFAOYSA-N
MW517.94 g/mol
LogP4.40
Rot. Bonds5

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

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide (PubChem CID 91438325) has the molecular formula C20H15ClF3N3O4S2 and a molecular weight of 517.94 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
PubChem CID91438325
Molecular FormulaC20H15ClF3N3O4S2
Molecular Weight517.94 g/mol
Exact Mass517.01
IUPAC NameN-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
SMILESNC(=O)NC(=S)C1(Cl)C=C(c2ccccc2NC(=O)c2ccco2)C=CC1(O)SC(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4S2/c21-18(16(32)27-17(25)29)10-11(7-8-19(18,30)33-20(22,23)24)12-4-1-2-5-13(12)26-15(28)14-6-3-9-31-14/h1-10,30H,(H,26,28)(H3,25,27,29,32)
InChIKeyHUZCEEFARBBPHP-UHFFFAOYSA-N
XLogP4.40
TPSA117.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.94
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
CID 91360678
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
CID 91514403
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-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]phenyl]-2-fluorobenzamide
CID 91054737
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide
CID 90999799
N-[2-[(2-aminoacetyl)amino]phenyl]furan-2-carboxamide
CID 39184130
N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 727485
N-[(2-carbamoylphenyl)carbamothioyl]furan-2-carboxamide
CID 801553
N-(2-hydroxyphenyl)furan-2-carboxamide
CID 761889
N-[(2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 1125144
N-[2-(cyclopropanecarbonylamino)phenyl]furan-2-carboxamide
CID 856521
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]furan-2-carboxamide
CID 4897487

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide (CID 91438325) is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide is NC(=O)NC(=S)C1(Cl)C=C(c2ccccc2NC(=O)c2ccco2)C=CC1(O)SC(F)(F)F.
What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is HUZCEEFARBBPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S2/c21-18(16(32)27-17(25)29)10-11(7-8-19(18,30)33-20(22,23)24)12-4-1-2-5-13(12)26-15(28)14-6-3-9-31-14/h1-10,30H,(H,26,28)(H3,25,27,29,32).
What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 91438325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).