3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide

C14H18FNO2S — CID 62384281

IUPAC3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCC2CCOCC2)c(F)c1
InChIInChI=1S/C14H18FNO2S/c15-13-7-11(14(16)19)1-2-12(13)9-18-8-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8-9H2,(H2,16,19)
InChIKeyDLZBKUFJNPZYET-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.40
Rot. Bonds5

About 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide

3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide (PubChem CID 62384281) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
PubChem CID62384281
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCC2CCOCC2)c(F)c1
InChIInChI=1S/C14H18FNO2S/c15-13-7-11(14(16)19)1-2-12(13)9-18-8-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8-9H2,(H2,16,19)
InChIKeyDLZBKUFJNPZYET-UHFFFAOYSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
CID 61287587
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482260
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide
CID 62381887
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide (CID 62384281) is 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COCC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide?
The InChIKey is DLZBKUFJNPZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-13-7-11(14(16)19)1-2-12(13)9-18-8-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8-9H2,(H2,16,19).
What are the key properties of 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide?
3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide has a molecular weight of 283.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 62384281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).