4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide

C17H17FN2S — CID 43096906

IUPAC4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide
SMILESCC1Cc2ccccc2N1Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C17H17FN2S/c1-11-8-12-4-2-3-5-16(12)20(11)10-14-9-13(17(19)21)6-7-15(14)18/h2-7,9,11H,8,10H2,1H3,(H2,19,21)
InChIKeyOKUVZMFELWKOPZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.41
Rot. Bonds3

About 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide

4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide (PubChem CID 43096906) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide
PubChem CID43096906
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide
SMILESCC1Cc2ccccc2N1Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C17H17FN2S/c1-11-8-12-4-2-3-5-16(12)20(11)10-14-9-13(17(19)21)6-7-15(14)18/h2-7,9,11H,8,10H2,1H3,(H2,19,21)
InChIKeyOKUVZMFELWKOPZ-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.41
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-fluoro-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarboximidamide
CID 43185472
3-fluoro-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]aniline
CID 64769040
3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
CID 81286903
[5-fluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
CID 63288980
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
CID 18071187
N-(3-carbamothioylphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 82032292
2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarboximidamide
CID 24695357
1-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydroindole
CID 22199928
3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide
CID 103368487
3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 43657710
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide (CID 43096906) is 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide is CC1Cc2ccccc2N1Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is OKUVZMFELWKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c1-11-8-12-4-2-3-5-16(12)20(11)10-14-9-13(17(19)21)6-7-15(14)18/h2-7,9,11H,8,10H2,1H3,(H2,19,21).
What are the key properties of 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide?
4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 43096906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).