1-[(3-fluorophenyl)methyl]indole-4-carbothioamide

C16H13FN2S — CID 107919343

IUPAC1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2Cc1cccc(F)c1
InChIInChI=1S/C16H13FN2S/c17-12-4-1-3-11(9-12)10-19-8-7-13-14(16(18)20)5-2-6-15(13)19/h1-9H,10H2,(H2,18,20)
InChIKeyLRCOYACXAQFDRJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.46
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide

1-[(3-fluorophenyl)methyl]indole-4-carbothioamide (PubChem CID 107919343) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
PubChem CID107919343
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2Cc1cccc(F)c1
InChIInChI=1S/C16H13FN2S/c17-12-4-1-3-11(9-12)10-19-8-7-13-14(16(18)20)5-2-6-15(13)19/h1-9H,10H2,(H2,18,20)
InChIKeyLRCOYACXAQFDRJ-UHFFFAOYSA-N
XLogP3.46
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.46
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-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919278
1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
CID 107919385
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919315
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
1-[(3-fluorophenyl)methyl]-4-propoxyindole
CID 83166118
[1-[(3-fluorophenyl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 134811800
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
1-benzylindole-4-carbohydrazide
CID 154701001
1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073345
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide (CID 107919343) is 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide is NC(=S)c1cccc2c1ccn2Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide?
The InChIKey is LRCOYACXAQFDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-12-4-1-3-11(9-12)10-19-8-7-13-14(16(18)20)5-2-6-15(13)19/h1-9H,10H2,(H2,18,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide?
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide has a molecular weight of 284.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).