N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C20H13Cl2FN2O2S — CID 4268237

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H13Cl2FN2O2S/c21-13-3-1-12(2-4-13)18-9-6-15(27-18)7-10-19(26)25-20(28)24-14-5-8-17(23)16(22)11-14/h1-11H,(H2,24,25,26,28)
InChIKeyHBCDCMJIMXQUKZ-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.92
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4268237) has the molecular formula C20H13Cl2FN2O2S and a molecular weight of 435.31 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID4268237
Molecular FormulaC20H13Cl2FN2O2S
Molecular Weight435.31 g/mol
Exact Mass434.01
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H13Cl2FN2O2S/c21-13-3-1-12(2-4-13)18-9-6-15(27-18)7-10-19(26)25-20(28)24-14-5-8-17(23)16(22)11-14/h1-11H,(H2,24,25,26,28)
InChIKeyHBCDCMJIMXQUKZ-UHFFFAOYSA-N
XLogP5.92
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 4268237) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is HBCDCMJIMXQUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O2S/c21-13-3-1-12(2-4-13)18-9-6-15(27-18)7-10-19(26)25-20(28)24-14-5-8-17(23)16(22)11-14/h1-11H,(H2,24,25,26,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 435.31 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4268237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).