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

C12H15FN2OS — CID 43657973

IUPAC3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOCC2)c(F)c1
InChIInChI=1S/C12H15FN2OS/c13-10-7-8(12(14)17)1-2-11(10)15-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,17)
InChIKeyJBZDALFMDZLGEN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.05
Rot. Bonds3

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

3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide (PubChem CID 43657973) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
PubChem CID43657973
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOCC2)c(F)c1
InChIInChI=1S/C12H15FN2OS/c13-10-7-8(12(14)17)1-2-11(10)15-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,17)
InChIKeyJBZDALFMDZLGEN-UHFFFAOYSA-N
XLogP2.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
CID 114546704
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 54949542
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
CID 61287587
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
N-(2-fluorophenyl)oxan-4-amine
CID 43608428
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide (CID 43657973) is 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide?
The InChIKey is JBZDALFMDZLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-10-7-8(12(14)17)1-2-11(10)15-9-3-5-16-6-4-9/h1-2,7,9,15H,3-6H2,(H2,14,17).
What are the key properties of 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide?
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide has a molecular weight of 254.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 43657973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).