1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea

C18H13FN4O3S — CID 2725401

IUPAC1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(-c2ccc(C=NNC(=S)Nc3ccc(F)cc3)o2)c1
InChIInChI=1S/C18H13FN4O3S/c19-13-4-6-14(7-5-13)21-18(27)22-20-11-16-8-9-17(26-16)12-2-1-3-15(10-12)23(24)25/h1-11H,(H2,21,22,27)
InChIKeyGYCGSWKPRFUJGN-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea

1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 2725401) has the molecular formula C18H13FN4O3S and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID2725401
Molecular FormulaC18H13FN4O3S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(-c2ccc(C=NNC(=S)Nc3ccc(F)cc3)o2)c1
InChIInChI=1S/C18H13FN4O3S/c19-13-4-6-14(7-5-13)21-18(27)22-20-11-16-8-9-17(26-16)12-2-1-3-15(10-12)23(24)25/h1-11H,(H2,21,22,27)
InChIKeyGYCGSWKPRFUJGN-UHFFFAOYSA-N
XLogP4.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9256687
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-(4-methylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 6871551
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
N-(3,4-dimethylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 94837456
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 2725401) is 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is O=[N+]([O-])c1cccc(-c2ccc(C=NNC(=S)Nc3ccc(F)cc3)o2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is GYCGSWKPRFUJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S/c19-13-4-6-14(7-5-13)21-18(27)22-20-11-16-8-9-17(26-16)12-2-1-3-15(10-12)23(24)25/h1-11H,(H2,21,22,27).
What are the key properties of 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 384.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 2725401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).