(E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide

C14H11N3O4S — CID 786704

IUPAC(E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4S/c18-13(7-6-12-5-2-8-21-12)16-14(22)15-10-3-1-4-11(9-10)17(19)20/h1-9H,(H2,15,16,18,22)/b7-6+
InChIKeySBUHIFVNJTZZLL-VOTSOKGWSA-N
MW317.33 g/mol
LogP2.71
Rot. Bonds4

About (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 786704) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID786704
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name(E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4S/c18-13(7-6-12-5-2-8-21-12)16-14(22)15-10-3-1-4-11(9-10)17(19)20/h1-9H,(H2,15,16,18,22)/b7-6+
InChIKeySBUHIFVNJTZZLL-VOTSOKGWSA-N
XLogP2.71
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Furfuryl-3-(3-nitrophenyl)urea
CID 239941
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
1-(3-Furan-2-yl-acryloyl)-3-(3-methoxy-phenyl)-thiourea
CID 776928
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 827090
(2E)-N-{[4-(dimethylamino)phenyl]carbamothioyl}-3-(furan-2-yl)prop-2-enamide
CID 885083
3-(2-furyl)-N-{[(2-methoxyphenyl)amino]carbonothioyl}acrylamide
CID 885183
N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 892190
N-(2-fluoro-5-nitrophenyl)-3-(2-furyl)acrylamide
CID 2275582
2-Furancarboxamide, N-[[(4-nitrophenyl)amino]thioxomethyl]-
CID 2888835
N-[(2-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 4433014
N-(anilinocarbonothioyl)-3-(2-furyl)acrylamide
CID 786702

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide (CID 786704) is (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is SBUHIFVNJTZZLL-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-13(7-6-12-5-2-8-21-12)16-14(22)15-10-3-1-4-11(9-10)17(19)20/h1-9H,(H2,15,16,18,22)/b7-6+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 317.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 786704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).