N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide

C19H13ClFN3O3S — CID 26167264

IUPACN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccco2)c1
InChIInChI=1S/C19H13ClFN3O3S/c20-14-10-13(6-7-15(14)21)22-17(25)11-3-1-4-12(9-11)23-19(28)24-18(26)16-5-2-8-27-16/h1-10H,(H,22,25)(H2,23,24,26,28)
InChIKeyFTRUVUBGFSYRDU-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.45
Rot. Bonds4

About N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide

N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 26167264) has the molecular formula C19H13ClFN3O3S and a molecular weight of 417.85 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID26167264
Molecular FormulaC19H13ClFN3O3S
Molecular Weight417.85 g/mol
Exact Mass417.04
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccco2)c1
InChIInChI=1S/C19H13ClFN3O3S/c20-14-10-13(6-7-15(14)21)22-17(25)11-3-1-4-12(9-11)23-19(28)24-18(26)16-5-2-8-27-16/h1-10H,(H,22,25)(H2,23,24,26,28)
InChIKeyFTRUVUBGFSYRDU-UHFFFAOYSA-N
XLogP4.45
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178
N-[2-chloro-4-[(3-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 171982278

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide (CID 26167264) is N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccco2)c1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is FTRUVUBGFSYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3S/c20-14-10-13(6-7-15(14)21)22-17(25)11-3-1-4-12(9-11)23-19(28)24-18(26)16-5-2-8-27-16/h1-10H,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide?
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 417.85 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 26167264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).