N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide

C20H21FN2S — CID 144924060

IUPACN-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide
SMILESCCC(C)C(=S)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1C
InChIInChI=1S/C20H21FN2S/c1-4-12(2)20(24)23-18-8-5-14(9-13(18)3)17-11-22-19-10-15(21)6-7-16(17)19/h5-12,22H,4H2,1-3H3,(H,23,24)
InChIKeyARAFSXMSPPPYAQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP6.07
Rot. Bonds4

About N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide

N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide (PubChem CID 144924060) has the molecular formula C20H21FN2S and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide.

Molecular Properties

Compound NameN-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide
PubChem CID144924060
Molecular FormulaC20H21FN2S
Molecular Weight340.47 g/mol
Exact Mass340.14
IUPAC NameN-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide
SMILESCCC(C)C(=S)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1C
InChIInChI=1S/C20H21FN2S/c1-4-12(2)20(24)23-18-8-5-14(9-13(18)3)17-11-22-19-10-15(21)6-7-16(17)19/h5-12,22H,4H2,1-3H3,(H,23,24)
InChIKeyARAFSXMSPPPYAQ-UHFFFAOYSA-N
XLogP6.07
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one
CID 144924027
N-(2,4-dimethylphenyl)-6-fluoro-1H-indole-3-carboxamide
CID 113206239
4-(6-fluoro-1H-indol-3-yl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 126584383
1-[5-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-N-methylmethanimine
CID 144924000
ethane;6-fluoro-3-methyl-1H-indole
CID 142460316
6-fluoro-3-(2-methyl-4-pyridinyl)-1H-indole
CID 160738701
4-(6-fluoro-1H-indol-3-yl)benzene-1,2-diamine;methane
CID 144924015
5-(6-fluoro-1H-indol-3-yl)-3-propyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529397
5-(6-fluoro-1H-indol-3-yl)-3-propan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529278
N-[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]-N',N'-dimethylethane-1,2-diamine
CID 118293044
2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfinylphenyl]ethanol
CID 126584312
7-fluoro-3-methyl-1H-quinolin-4-one
CID 175970983

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide?
The IUPAC name of N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide (CID 144924060) is N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide.
What is the SMILES notation for N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide?
The canonical SMILES for N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide is CCC(C)C(=S)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1C.
What is the InChIKey of N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide?
The InChIKey is ARAFSXMSPPPYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2S/c1-4-12(2)20(24)23-18-8-5-14(9-13(18)3)17-11-22-19-10-15(21)6-7-16(17)19/h5-12,22H,4H2,1-3H3,(H,23,24).
What are the key properties of N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide?
N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide has a molecular weight of 340.47 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide is sourced from PubChem (CID 144924060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).