4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide

C14H11ClFNOS — CID 135964636

IUPAC4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide
SMILESOc1cc(Cl)ccc1C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C14H11ClFNOS/c15-10-3-6-12(13(18)7-10)14(19)17-8-9-1-4-11(16)5-2-9/h1-7,18H,8H2,(H,17,19)
InChIKeyQGCPDZZDZNNBOC-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.65
Rot. Bonds3

About 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide

4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide (PubChem CID 135964636) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide
PubChem CID135964636
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide
SMILESOc1cc(Cl)ccc1C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C14H11ClFNOS/c15-10-3-6-12(13(18)7-10)14(19)17-8-9-1-4-11(16)5-2-9/h1-7,18H,8H2,(H,17,19)
InChIKeyQGCPDZZDZNNBOC-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.65
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 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide (CID 135964636) is 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide is Oc1cc(Cl)ccc1C(=S)NCc1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The InChIKey is QGCPDZZDZNNBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-10-3-6-12(13(18)7-10)14(19)17-8-9-1-4-11(16)5-2-9/h1-7,18H,8H2,(H,17,19).
What are the key properties of 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide has a molecular weight of 295.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide is sourced from PubChem (CID 135964636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).