3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide

C13H10IN3O2S — CID 4504040

IUPAC3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(I)cn1
InChIInChI=1S/C13H10IN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20)
InChIKeyGDLIWEAZINAOKT-UHFFFAOYSA-N
MW399.21 g/mol
LogP2.81
Rot. Bonds3

About 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide (PubChem CID 4504040) has the molecular formula C13H10IN3O2S and a molecular weight of 399.21 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
PubChem CID4504040
Molecular FormulaC13H10IN3O2S
Molecular Weight399.21 g/mol
Exact Mass398.95
IUPAC Name3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1ccc(I)cn1
InChIInChI=1S/C13H10IN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20)
InChIKeyGDLIWEAZINAOKT-UHFFFAOYSA-N
XLogP2.81
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2205813
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(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
(E)-N-(5-chloro-2-pyridinyl)-3-(furan-2-yl)prop-2-enamide
CID 6026462
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
CID 21167746
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
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
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide (CID 4504040) is 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1ccc(I)cn1.
What is the InChIKey of 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide?
The InChIKey is GDLIWEAZINAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20).
What are the key properties of 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide has a molecular weight of 399.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4504040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).