1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea

C13H10ClFN4O2S — CID 8668631

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O2S/c14-9-7-8(5-6-10(9)15)16-13(22)18-17-11-3-1-2-4-12(11)19(20)21/h1-7,17H,(H2,16,18,22)
InChIKeySQVACVQSAKTALA-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.70
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea

1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea (PubChem CID 8668631) has the molecular formula C13H10ClFN4O2S and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea
PubChem CID8668631
Molecular FormulaC13H10ClFN4O2S
Molecular Weight340.77 g/mol
Exact Mass340.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O2S/c14-9-7-8(5-6-10(9)15)16-13(22)18-17-11-3-1-2-4-12(11)19(20)21/h1-7,17H,(H2,16,18,22)
InChIKeySQVACVQSAKTALA-UHFFFAOYSA-N
XLogP3.70
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-nitroanilino)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea (CID 8668631) is 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea is O=[N+]([O-])c1ccccc1NNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea?
The InChIKey is SQVACVQSAKTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2S/c14-9-7-8(5-6-10(9)15)16-13(22)18-17-11-3-1-2-4-12(11)19(20)21/h1-7,17H,(H2,16,18,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea has a molecular weight of 340.77 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 8668631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).