1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea

C12H9ClFN3S — CID 972091

IUPAC1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea
SMILESFc1ccc(NC(=S)Nc2cccnc2)cc1Cl
InChIInChI=1S/C12H9ClFN3S/c13-10-6-8(3-4-11(10)14)16-12(18)17-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18)
InChIKeySNIMDZAKEDALAU-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.68
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea

1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea (PubChem CID 972091) has the molecular formula C12H9ClFN3S and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea
PubChem CID972091
Molecular FormulaC12H9ClFN3S
Molecular Weight281.74 g/mol
Exact Mass281.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea
SMILESFc1ccc(NC(=S)Nc2cccnc2)cc1Cl
InChIInChI=1S/C12H9ClFN3S/c13-10-6-8(3-4-11(10)14)16-12(18)17-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18)
InChIKeySNIMDZAKEDALAU-UHFFFAOYSA-N
XLogP3.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-pyridin-3-ylthiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea (CID 972091) is 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea is Fc1ccc(NC(=S)Nc2cccnc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea?
The InChIKey is SNIMDZAKEDALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3S/c13-10-6-8(3-4-11(10)14)16-12(18)17-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea?
1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea has a molecular weight of 281.74 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 972091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).