3-[N-(2-fluoroethyl)anilino]propanethioamide

C11H15FN2S — CID 80694071

IUPAC3-[N-(2-fluoroethyl)anilino]propanethioamide
SMILESNC(=S)CCN(CCF)c1ccccc1
InChIInChI=1S/C11H15FN2S/c12-7-9-14(8-6-11(13)15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,15)
InChIKeyAQSFRFFDVIATST-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.14
Rot. Bonds6

About 3-[N-(2-fluoroethyl)anilino]propanethioamide

3-[N-(2-fluoroethyl)anilino]propanethioamide (PubChem CID 80694071) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[N-(2-fluoroethyl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-(2-fluoroethyl)anilino]propanethioamide
PubChem CID80694071
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-[N-(2-fluoroethyl)anilino]propanethioamide
SMILESNC(=S)CCN(CCF)c1ccccc1
InChIInChI=1S/C11H15FN2S/c12-7-9-14(8-6-11(13)15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,15)
InChIKeyAQSFRFFDVIATST-UHFFFAOYSA-N
XLogP2.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.14
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

3-(N-hexylanilino)propanethioamide
CID 29006609
3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide
CID 24711207
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide
CID 61493793
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
CID 115981947
3-(N-ethyl-3-methylanilino)propanethioamide
CID 39160770
2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide
CID 61487413
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-(N-butylanilino)propanamide
CID 63172183
methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
CID 114463509
3-(N-(2-ethylcyclohexyl)anilino)propanethioamide
CID 63863592

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-fluoroethyl)anilino]propanethioamide?
The IUPAC name of 3-[N-(2-fluoroethyl)anilino]propanethioamide (CID 80694071) is 3-[N-(2-fluoroethyl)anilino]propanethioamide.
What is the SMILES notation for 3-[N-(2-fluoroethyl)anilino]propanethioamide?
The canonical SMILES for 3-[N-(2-fluoroethyl)anilino]propanethioamide is NC(=S)CCN(CCF)c1ccccc1.
What is the InChIKey of 3-[N-(2-fluoroethyl)anilino]propanethioamide?
The InChIKey is AQSFRFFDVIATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c12-7-9-14(8-6-11(13)15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,15).
What are the key properties of 3-[N-(2-fluoroethyl)anilino]propanethioamide?
3-[N-(2-fluoroethyl)anilino]propanethioamide has a molecular weight of 226.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-fluoroethyl)anilino]propanethioamide is sourced from PubChem (CID 80694071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).