Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione

C15H14N2O4S — CID 723068

IUPACmorpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione
SMILESC1COCCN1C(=S)C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4S/c18-17(19)12-3-1-2-11(10-12)13-4-5-14(21-13)15(22)16-6-8-20-9-7-16/h1-5,10H,6-9H2
InChIKeyUEAOTPJVHUKFKZ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.50
Rot. Bonds2

About Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione

Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione (PubChem CID 723068) has the molecular formula C15H14N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione.

Molecular Properties

Compound NameMorpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione
PubChem CID723068
Molecular FormulaC15H14N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.07
IUPAC Namemorpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione
SMILESC1COCCN1C(=S)C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4S/c18-17(19)12-3-1-2-11(10-12)13-4-5-14(21-13)15(22)16-6-8-20-9-7-16/h1-5,10H,6-9H2
InChIKeyUEAOTPJVHUKFKZ-UHFFFAOYSA-N
XLogP2.50
TPSA104.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity422

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', '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

4-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)morpholine
CID 702620
(4-Methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
CID 931663
1-{[5-(3-Nitrophenyl)-2-furyl]methyl}-4-phenylpiperazine
CID 1375742
[5-(2-Nitrophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
CID 1540853
(5E)-1-(furan-2-ylmethyl)-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1335166
[4-(3-Methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione
CID 1180953
N-hydroxy-2-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 101882265
(E)-2-(morpholine-4-carbonyl)-3-(5-(3-nitrophenyl)furan-2-yl)acrylonitrile
CID 1120847
1-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)piperidine
CID 5889461
N-allyl-5-(3-nitrophenyl)-2-furamide
CID 2268638
N-[(Z)-3-(3-morpholin-4-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2891932
3-(Morpholin-4-ylcarbonothioyl)phenyl 3,5-dinitrobenzoate
CID 3112749

Frequently Asked Questions

What is the IUPAC name of Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione?
The IUPAC name of Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione (CID 723068) is morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione.
What is the SMILES notation for Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione?
The canonical SMILES for Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione is C1COCCN1C(=S)C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-].
What is the InChIKey of Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione?
The InChIKey is UEAOTPJVHUKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-17(19)12-3-1-2-11(10-12)13-4-5-14(21-13)15(22)16-6-8-20-9-7-16/h1-5,10H,6-9H2.
What are the key properties of Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione?
Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione has a molecular weight of 318.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Morpholin-4-yl-[5-(3-nitrophenyl)furan-2-yl]methanethione is sourced from PubChem (CID 723068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).