2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide

C14H19FN2OS — CID 21320185

IUPAC2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide
SMILESCC(C)(C)C1OCCN1C(=S)Nc1cccc(F)c1
InChIInChI=1S/C14H19FN2OS/c1-14(2,3)12-17(7-8-18-12)13(19)16-11-6-4-5-10(15)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,16,19)
InChIKeyFLINDXFYTVLRDA-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.23
Rot. Bonds1

About 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide

2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide (PubChem CID 21320185) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide
PubChem CID21320185
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide
SMILESCC(C)(C)C1OCCN1C(=S)Nc1cccc(F)c1
InChIInChI=1S/C14H19FN2OS/c1-14(2,3)12-17(7-8-18-12)13(19)16-11-6-4-5-10(15)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,16,19)
InChIKeyFLINDXFYTVLRDA-UHFFFAOYSA-N
XLogP3.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
CID 21320189
N-(3-iodophenyl)-2-pentyl-1,3-oxazolidine-3-carbothioamide
CID 21320165
N-(3-cyanophenyl)-2-pentan-3-yl-1,3-oxazolidine-3-carbothioamide
CID 21320187
methyl 4-[(3-fluorophenyl)carbamoyl]morpholine-3-carboxylate
CID 104774908
N-(3-fluorophenyl)-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
CID 10685941
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoroaniline
CID 79166710
N-(3-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)morpholine-4-carboxamide
CID 79681361
(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153920
4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
N-[2-(2-ethylmorpholin-4-yl)ethyl]-3-fluoroaniline
CID 62560597
1-(3-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 133231017

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide?
The IUPAC name of 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide (CID 21320185) is 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide.
What is the SMILES notation for 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide?
The canonical SMILES for 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide is CC(C)(C)C1OCCN1C(=S)Nc1cccc(F)c1.
What is the InChIKey of 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide?
The InChIKey is FLINDXFYTVLRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-14(2,3)12-17(7-8-18-12)13(19)16-11-6-4-5-10(15)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,16,19).
What are the key properties of 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide?
2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide has a molecular weight of 282.38 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(3-fluorophenyl)-1,3-oxazolidine-3-carbothioamide is sourced from PubChem (CID 21320185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).