1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea

C15H13FN4O4S — CID 8943041

IUPAC1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN4O4S/c16-11-3-1-10(2-4-11)9-17-15(25)19-18-13(21)7-5-12-6-8-14(24-12)20(22)23/h1-8H,9H2,(H,18,21)(H2,17,19,25)/b7-5+
InChIKeyDMEZHLQWWUYQMZ-FNORWQNLSA-N
MW364.36 g/mol
LogP2.04
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea (PubChem CID 8943041) has the molecular formula C15H13FN4O4S and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
PubChem CID8943041
Molecular FormulaC15H13FN4O4S
Molecular Weight364.36 g/mol
Exact Mass364.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN4O4S/c16-11-3-1-10(2-4-11)9-17-15(25)19-18-13(21)7-5-12-6-8-14(24-12)20(22)23/h1-8H,9H2,(H,18,21)(H2,17,19,25)/b7-5+
InChIKeyDMEZHLQWWUYQMZ-FNORWQNLSA-N
XLogP2.04
TPSA109.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
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

(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9080802
4-fluoro-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 5411990
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
4-ethyl-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 9088099
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52946461
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 11936417
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-N-[(4-fluorophenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 43034838
1-[(5-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941907

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea (CID 8943041) is 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea is O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
The InChIKey is DMEZHLQWWUYQMZ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H13FN4O4S/c16-11-3-1-10(2-4-11)9-17-15(25)19-18-13(21)7-5-12-6-8-14(24-12)20(22)23/h1-8H,9H2,(H,18,21)(H2,17,19,25)/b7-5+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea has a molecular weight of 364.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 8943041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).