1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea

C14H11FN4O3S — CID 4554856

IUPAC1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11FN4O3S/c15-10-4-6-11(7-5-10)16-14(23)18-17-13(20)9-2-1-3-12(8-9)19(21)22/h1-8H,(H,17,20)(H2,16,18,23)
InChIKeyYSRZLQVEHHOQPP-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.37
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea

1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea (PubChem CID 4554856) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea
PubChem CID4554856
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11FN4O3S/c15-10-4-6-11(7-5-10)16-14(23)18-17-13(20)9-2-1-3-12(8-9)19(21)22/h1-8H,(H,17,20)(H2,16,18,23)
InChIKeyYSRZLQVEHHOQPP-UHFFFAOYSA-N
XLogP2.37
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea (CID 4554856) is 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The InChIKey is YSRZLQVEHHOQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c15-10-4-6-11(7-5-10)16-14(23)18-17-13(20)9-2-1-3-12(8-9)19(21)22/h1-8H,(H,17,20)(H2,16,18,23).
What are the key properties of 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea has a molecular weight of 334.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 4554856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).