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

C15H14ClFN2S — CID 800617

IUPAC1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2S/c1-10-13(16)3-2-4-14(10)19-15(20)18-9-11-5-7-12(17)8-6-11/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyCEQFMOULOCVAHO-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.27
Rot. Bonds3

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

1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 800617) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID800617
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2S/c1-10-13(16)3-2-4-14(10)19-15(20)18-9-11-5-7-12(17)8-6-11/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyCEQFMOULOCVAHO-UHFFFAOYSA-N
XLogP4.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.27
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-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 800617) is 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is CEQFMOULOCVAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-10-13(16)3-2-4-14(10)19-15(20)18-9-11-5-7-12(17)8-6-11/h2-8H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 308.81 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 800617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).