N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide

C12H14F2N2O2S — CID 137397467

IUPACN-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide
SMILESCCC(=S)NC(CCF)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H14F2N2O2S/c1-2-12(19)15-11(5-6-13)9-7-8(16(17)18)3-4-10(9)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,19)
InChIKeyIOQQFYFVPAQAPZ-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.46
Rot. Bonds6

About N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide

N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide (PubChem CID 137397467) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide.

Molecular Properties

Compound NameN-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide
PubChem CID137397467
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC NameN-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide
SMILESCCC(=S)NC(CCF)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H14F2N2O2S/c1-2-12(19)15-11(5-6-13)9-7-8(16(17)18)3-4-10(9)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,19)
InChIKeyIOQQFYFVPAQAPZ-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]ethanethioamide
CID 145079042
tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
CID 162720881
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide?
The IUPAC name of N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide (CID 137397467) is N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide.
What is the SMILES notation for N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide?
The canonical SMILES for N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide is CCC(=S)NC(CCF)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide?
The InChIKey is IOQQFYFVPAQAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-2-12(19)15-11(5-6-13)9-7-8(16(17)18)3-4-10(9)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,19).
What are the key properties of N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide?
N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide has a molecular weight of 288.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide is sourced from PubChem (CID 137397467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).