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

C14H10ClFN2O2S — CID 4927303

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2O2S/c15-11-8-9(3-5-12(11)16)17-14(21)18-13(19)6-4-10-2-1-7-20-10/h1-8H,(H2,17,18,19,21)
InChIKeyVHHBPBZLQYTKMB-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.60
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 4927303) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID4927303
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2O2S/c15-11-8-9(3-5-12(11)16)17-14(21)18-13(19)6-4-10-2-1-7-20-10/h1-8H,(H2,17,18,19,21)
InChIKeyVHHBPBZLQYTKMB-UHFFFAOYSA-N
XLogP3.60
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.60
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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Related Compounds

(E)-N-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 802779
(E)-3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040009
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4927312
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2205813

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 4927303) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is VHHBPBZLQYTKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-11-8-9(3-5-12(11)16)17-14(21)18-13(19)6-4-10-2-1-7-20-10/h1-8H,(H2,17,18,19,21).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 324.76 g/mol, XLogP of 3.60, 3 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-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 4927303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).