4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide

C14H11ClFNOS — CID 114323062

IUPAC4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCc1cccc(F)c1
InChIInChI=1S/C14H11ClFNOS/c15-10-4-5-12(14(17)19)13(7-10)18-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H2,17,19)
InChIKeyAKEKZQODKUDWTK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide

4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 114323062) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
PubChem CID114323062
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCc1cccc(F)c1
InChIInChI=1S/C14H11ClFNOS/c15-10-4-5-12(14(17)19)13(7-10)18-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H2,17,19)
InChIKeyAKEKZQODKUDWTK-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
1,4-dichloro-2-[(3-fluorophenyl)methoxy]benzene
CID 71651487
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
CID 114323098
4-chloro-N'-hydroxy-2-[(3-hydroxyphenyl)methoxy]benzenecarboximidamide
CID 114323334
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide (CID 114323062) is 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1OCc1cccc(F)c1.
What is the InChIKey of 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is AKEKZQODKUDWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-10-4-5-12(14(17)19)13(7-10)18-8-9-2-1-3-11(16)6-9/h1-7H,8H2,(H2,17,19).
What are the key properties of 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide?
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide has a molecular weight of 295.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 114323062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).