1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea

C14H12ClFN2S — CID 883247

IUPAC1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C14H12ClFN2S/c15-12-3-1-2-4-13(12)18-14(19)17-9-10-5-7-11(16)8-6-10/h1-8H,9H2,(H2,17,18,19)
InChIKeyYGFJLIIDCRUTAG-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.97
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 883247) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID883247
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C14H12ClFN2S/c15-12-3-1-2-4-13(12)18-14(19)17-9-10-5-7-11(16)8-6-10/h1-8H,9H2,(H2,17,18,19)
InChIKeyYGFJLIIDCRUTAG-UHFFFAOYSA-N
XLogP3.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 883247) is 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is YGFJLIIDCRUTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c15-12-3-1-2-4-13(12)18-14(19)17-9-10-5-7-11(16)8-6-10/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 294.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 883247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).