5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide

C14H19FN2OS — CID 107404624

IUPAC5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
SMILESCC1(O)CCCN(c2ccc(F)cc2C(N)=S)CC1
InChIInChI=1S/C14H19FN2OS/c1-14(18)5-2-7-17(8-6-14)12-4-3-10(15)9-11(12)13(16)19/h3-4,9,18H,2,5-8H2,1H3,(H2,16,19)
InChIKeyRVHXLHLOJGMGPJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.20
Rot. Bonds2

About 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide

5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide (PubChem CID 107404624) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
PubChem CID107404624
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
SMILESCC1(O)CCCN(c2ccc(F)cc2C(N)=S)CC1
InChIInChI=1S/C14H19FN2OS/c1-14(18)5-2-7-17(8-6-14)12-4-3-10(15)9-11(12)13(16)19/h3-4,9,18H,2,5-8H2,1H3,(H2,16,19)
InChIKeyRVHXLHLOJGMGPJ-UHFFFAOYSA-N
XLogP2.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide (CID 107404624) is 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide is CC1(O)CCCN(c2ccc(F)cc2C(N)=S)CC1.
What is the InChIKey of 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide?
The InChIKey is RVHXLHLOJGMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-14(18)5-2-7-17(8-6-14)12-4-3-10(15)9-11(12)13(16)19/h3-4,9,18H,2,5-8H2,1H3,(H2,16,19).
What are the key properties of 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide?
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107404624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).