3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide

C12H15FN2OS — CID 43657833

IUPAC3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCCO2)c(F)c1
InChIInChI=1S/C12H15FN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17)
InChIKeyZIBLSDYFSZXUOG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.05
Rot. Bonds4

About 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide

3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide (PubChem CID 43657833) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
PubChem CID43657833
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCCO2)c(F)c1
InChIInChI=1S/C12H15FN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17)
InChIKeyZIBLSDYFSZXUOG-UHFFFAOYSA-N
XLogP2.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide (CID 43657833) is 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is ZIBLSDYFSZXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17).
What are the key properties of 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 254.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 43657833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).