1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine

C16H14F2N2S — CID 105403388

IUPAC1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H14F2N2S/c1-21-16-8-13(19)7-15-14(16)2-3-20(15)9-10-4-11(17)6-12(18)5-10/h2-8H,9,19H2,1H3
InChIKeyRXBVHQXMXISQOH-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.27
Rot. Bonds3

About 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine

1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine (PubChem CID 105403388) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
PubChem CID105403388
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H14F2N2S/c1-21-16-8-13(19)7-15-14(16)2-3-20(15)9-10-4-11(17)6-12(18)5-10/h2-8H,9,19H2,1H3
InChIKeyRXBVHQXMXISQOH-UHFFFAOYSA-N
XLogP4.27
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((1-(4-fluorobenzyl)-1H-indol-3-yl)thio)acetamide
CID 5112696
4-Methylthiodimethyltryptamine
CID 193459
2-((1-(3-fluorobenzyl)-1H-indol-3-yl)thio)acetamide
CID 5110350
(1-Phenylindol-3-yl) thiocyanate
CID 101912977
({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide
CID 2049424
[1-Methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate
CID 127051750
N-(3,4-difluorophenyl)-1-methyl-3-piperidin-4-ylindol-6-amine
CID 53493913
1-Methyl-3-phenylsulfanyl-1H-indole
CID 11253433
3-[6-Amino-1-[3-fluoro-2-(fluoromethyl)propyl]indol-3-yl]benzenecarbothioamide
CID 132118200
1-methyl-1H-indol-6-amine
CID 10534799
1-benzyl-1H-indol-6-amine
CID 22019562
1-ethyl-1H-indol-6-amine
CID 22329429

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine (CID 105403388) is 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine is CSc1cc(N)cc2c1ccn2Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The InChIKey is RXBVHQXMXISQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-21-16-8-13(19)7-15-14(16)2-3-20(15)9-10-4-11(17)6-12(18)5-10/h2-8H,9,19H2,1H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine?
1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine has a molecular weight of 304.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylindol-6-amine is sourced from PubChem (CID 105403388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).