1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea

C13H9ClFN5O4S — CID 8657147

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClFN5O4S/c14-9-5-7(1-3-10(9)15)16-13(25)18-17-11-4-2-8(19(21)22)6-12(11)20(23)24/h1-6,17H,(H2,16,18,25)
InChIKeyASKZYKLZBRMALM-UHFFFAOYSA-N
MW385.76 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea

1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea (PubChem CID 8657147) has the molecular formula C13H9ClFN5O4S and a molecular weight of 385.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea
PubChem CID8657147
Molecular FormulaC13H9ClFN5O4S
Molecular Weight385.76 g/mol
Exact Mass385.00
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClFN5O4S/c14-9-5-7(1-3-10(9)15)16-13(25)18-17-11-4-2-8(19(21)22)6-12(11)20(23)24/h1-6,17H,(H2,16,18,25)
InChIKeyASKZYKLZBRMALM-UHFFFAOYSA-N
XLogP3.61
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea (CID 8657147) is 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea is O=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(F)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea?
The InChIKey is ASKZYKLZBRMALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O4S/c14-9-5-7(1-3-10(9)15)16-13(25)18-17-11-4-2-8(19(21)22)6-12(11)20(23)24/h1-6,17H,(H2,16,18,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea has a molecular weight of 385.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2,4-dinitroanilino)thiourea is sourced from PubChem (CID 8657147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).