1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide

C17H15FN2S — CID 107919385

IUPAC1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
SMILESCc1cc(F)ccc1Cn1ccc2c(C(N)=S)cccc21
InChIInChI=1S/C17H15FN2S/c1-11-9-13(18)6-5-12(11)10-20-8-7-14-15(17(19)21)3-2-4-16(14)20/h2-9H,10H2,1H3,(H2,19,21)
InChIKeySVWZFJIWGJUFQF-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.77
Rot. Bonds3

About 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide

1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide (PubChem CID 107919385) has the molecular formula C17H15FN2S and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
PubChem CID107919385
Molecular FormulaC17H15FN2S
Molecular Weight298.39 g/mol
Exact Mass298.09
IUPAC Name1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
SMILESCc1cc(F)ccc1Cn1ccc2c(C(N)=S)cccc21
InChIInChI=1S/C17H15FN2S/c1-11-9-13(18)6-5-12(11)10-20-8-7-14-15(17(19)21)3-2-4-16(14)20/h2-9H,10H2,1H3,(H2,19,21)
InChIKeySVWZFJIWGJUFQF-UHFFFAOYSA-N
XLogP3.77
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.77
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

[1-[(4-fluoro-2-methylphenyl)methyl]indol-4-yl]methanamine
CID 114346645
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919315
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919278
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
2-[1-[(5-fluoro-2-methylphenyl)methyl]indol-4-yl]ethanamine
CID 105375151
4-chloro-1-[(2,4-difluorophenyl)methyl]indole
CID 116623841
5-fluoro-2-[(4-methoxyindol-1-yl)methyl]aniline
CID 83162859
4-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 102620303
1-[(4-fluoro-2-methylphenyl)methyl]indol-7-amine
CID 114935840

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide (CID 107919385) is 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide is Cc1cc(F)ccc1Cn1ccc2c(C(N)=S)cccc21.
What is the InChIKey of 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide?
The InChIKey is SVWZFJIWGJUFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2S/c1-11-9-13(18)6-5-12(11)10-20-8-7-14-15(17(19)21)3-2-4-16(14)20/h2-9H,10H2,1H3,(H2,19,21).
What are the key properties of 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide?
1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide has a molecular weight of 298.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).