1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea

C14H12ClFN2S — CID 977137

IUPAC1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2S/c1-9-2-3-10(15)8-13(9)18-14(19)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H2,17,18,19)
InChIKeyKHAVQLDHHWUORZ-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.60
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea

1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea (PubChem CID 977137) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
PubChem CID977137
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2S/c1-9-2-3-10(15)8-13(9)18-14(19)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H2,17,18,19)
InChIKeyKHAVQLDHHWUORZ-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.60
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-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea (CID 977137) is 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea is Cc1ccc(Cl)cc1NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
The InChIKey is KHAVQLDHHWUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c1-9-2-3-10(15)8-13(9)18-14(19)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea has a molecular weight of 294.78 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 977137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).