2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide

C14H17FN2OS — CID 103495616

IUPAC2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCc2ccc(F)cc21)C(N)=S
InChIInChI=1S/C14H17FN2OS/c1-3-14(2,12(16)19)13(18)17-7-6-9-4-5-10(15)8-11(9)17/h4-5,8H,3,6-7H2,1-2H3,(H2,16,19)
InChIKeyPJEDMHXLDLWXBR-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.42
Rot. Bonds3

About 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide

2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide (PubChem CID 103495616) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide
PubChem CID103495616
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCc2ccc(F)cc21)C(N)=S
InChIInChI=1S/C14H17FN2OS/c1-3-14(2,12(16)19)13(18)17-7-6-9-4-5-10(15)8-11(9)17/h4-5,8H,3,6-7H2,1-2H3,(H2,16,19)
InChIKeyPJEDMHXLDLWXBR-UHFFFAOYSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.42
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-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanethioamide
CID 103495606
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 103495274
2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-N'-hydroxybutanimidamide
CID 103501035
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
5-(6-fluoro-2,3-dihydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 103494270
4-(6-fluoro-2,3-dihydroindol-1-yl)-2,2-dimethylbutanethioamide
CID 103495730
1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
CID 86901344
[2-(aminomethyl)cyclopentyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103822177
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
1-(6-fluoro-2,3-dihydroindole-1-carbonyl)-3-methylcyclobutane-1-carbothioamide
CID 103495613
[4-(ethylamino)phenyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103502194

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide?
The IUPAC name of 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide (CID 103495616) is 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide.
What is the SMILES notation for 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide?
The canonical SMILES for 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide is CCC(C)(C(=O)N1CCc2ccc(F)cc21)C(N)=S.
What is the InChIKey of 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide?
The InChIKey is PJEDMHXLDLWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-3-14(2,12(16)19)13(18)17-7-6-9-4-5-10(15)8-11(9)17/h4-5,8H,3,6-7H2,1-2H3,(H2,16,19).
What are the key properties of 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide?
2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide has a molecular weight of 280.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-2-methylbutanethioamide is sourced from PubChem (CID 103495616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).