(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C14H10FIN2O2S — CID 22776560

IUPAC(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccc(I)cc1F
InChIInChI=1S/C14H10FIN2O2S/c15-11-8-9(16)3-5-12(11)17-14(21)18-13(19)6-4-10-2-1-7-20-10/h1-8H,(H2,17,18,19,21)/b6-4+
InChIKeyLILJBMLNYZHVFQ-GQCTYLIASA-N
MW416.22 g/mol
LogP3.55
Rot. Bonds3

About (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 22776560) has the molecular formula C14H10FIN2O2S and a molecular weight of 416.22 g/mol. Its IUPAC name is (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID22776560
Molecular FormulaC14H10FIN2O2S
Molecular Weight416.22 g/mol
Exact Mass415.95
IUPAC Name(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccc(I)cc1F
InChIInChI=1S/C14H10FIN2O2S/c15-11-8-9(16)3-5-12(11)17-14(21)18-13(19)6-4-10-2-1-7-20-10/h1-8H,(H2,17,18,19,21)/b6-4+
InChIKeyLILJBMLNYZHVFQ-GQCTYLIASA-N
XLogP3.55
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
CID 4504040
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
(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
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5-iodobenzoic acid
CID 45345795
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040009
(E)-3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 22776560) is (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(I)cc1F.
What is the InChIKey of (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is LILJBMLNYZHVFQ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H10FIN2O2S/c15-11-8-9(16)3-5-12(11)17-14(21)18-13(19)6-4-10-2-1-7-20-10/h1-8H,(H2,17,18,19,21)/b6-4+.
What are the key properties of (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 416.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 22776560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).