1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea

C12H9ClFN3S — CID 23882817

IUPAC1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
SMILESFc1cc(Cl)ccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C12H9ClFN3S/c13-8-3-4-11(10(14)6-8)17-12(18)16-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18)
InChIKeyFQVGRAUJFOAKJZ-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.68
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea

1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea (PubChem CID 23882817) has the molecular formula C12H9ClFN3S and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
PubChem CID23882817
Molecular FormulaC12H9ClFN3S
Molecular Weight281.74 g/mol
Exact Mass281.02
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
SMILESFc1cc(Cl)ccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C12H9ClFN3S/c13-8-3-4-11(10(14)6-8)17-12(18)16-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18)
InChIKeyFQVGRAUJFOAKJZ-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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Related Compounds

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
CID 23850478
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-(2,4-dichlorophenyl)-3-pyridin-3-ylurea
CID 3994543
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
CID 1253409
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
4-chloro-2-(pyridin-3-ylamino)phenol
CID 102179670
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea (CID 23882817) is 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea is Fc1cc(Cl)ccc1NC(=S)Nc1cccnc1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea?
The InChIKey is FQVGRAUJFOAKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3S/c13-8-3-4-11(10(14)6-8)17-12(18)16-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea?
1-(4-chloro-2-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-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 23882817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).