(E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide

C14H13N3O2S — CID 884653

IUPAC(E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide
SMILESCc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C14H13N3O2S/c1-10-6-7-15-12(9-10)16-14(20)17-13(18)5-4-11-3-2-8-19-11/h2-9H,1H3,(H2,15,16,17,18,20)/b5-4+
InChIKeyFRYPONBSMRNSKF-SNAWJCMRSA-N
MW287.34 g/mol
LogP2.51
Rot. Bonds3

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

(E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide (PubChem CID 884653) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide
PubChem CID884653
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide
SMILESCc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C14H13N3O2S/c1-10-6-7-15-12(9-10)16-14(20)17-13(18)5-4-11-3-2-8-19-11/h2-9H,1H3,(H2,15,16,17,18,20)/b5-4+
InChIKeyFRYPONBSMRNSKF-SNAWJCMRSA-N
XLogP2.51
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide (CID 884653) is (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide is Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
The InChIKey is FRYPONBSMRNSKF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-6-7-15-12(9-10)16-14(20)17-13(18)5-4-11-3-2-8-19-11/h2-9H,1H3,(H2,15,16,17,18,20)/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide has a molecular weight of 287.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 884653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).