3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide

C13H17FN2OS — CID 43657938

IUPAC3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1F)C1CCCO1
InChIInChI=1S/C13H17FN2OS/c1-8(12-3-2-6-17-12)16-11-5-4-9(13(15)18)7-10(11)14/h4-5,7-8,12,16H,2-3,6H2,1H3,(H2,15,18)
InChIKeyIMOLVUVNWVHOSK-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.44
Rot. Bonds4

About 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide

3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 43657938) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide
PubChem CID43657938
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1F)C1CCCO1
InChIInChI=1S/C13H17FN2OS/c1-8(12-3-2-6-17-12)16-11-5-4-9(13(15)18)7-10(11)14/h4-5,7-8,12,16H,2-3,6H2,1H3,(H2,15,18)
InChIKeyIMOLVUVNWVHOSK-UHFFFAOYSA-N
XLogP2.44
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.44
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-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide (CID 43657938) is 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1F)C1CCCO1.
What is the InChIKey of 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is IMOLVUVNWVHOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-8(12-3-2-6-17-12)16-11-5-4-9(13(15)18)7-10(11)14/h4-5,7-8,12,16H,2-3,6H2,1H3,(H2,15,18).
What are the key properties of 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 43657938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).