1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide

C16H12BrFN2S — CID 107919315

IUPAC1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2Cc1cccc(F)c1Br
InChIInChI=1S/C16H12BrFN2S/c17-15-10(3-1-5-13(15)18)9-20-8-7-11-12(16(19)21)4-2-6-14(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyHPZLOIWVYNWPNK-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.23
Rot. Bonds3

About 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide

1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide (PubChem CID 107919315) has the molecular formula C16H12BrFN2S and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
PubChem CID107919315
Molecular FormulaC16H12BrFN2S
Molecular Weight363.26 g/mol
Exact Mass361.99
IUPAC Name1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2Cc1cccc(F)c1Br
InChIInChI=1S/C16H12BrFN2S/c17-15-10(3-1-5-13(15)18)9-20-8-7-11-12(16(19)21)4-2-6-14(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyHPZLOIWVYNWPNK-UHFFFAOYSA-N
XLogP4.23
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
CID 107919385
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919278
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
4-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623871
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366
1-[(4-bromophenyl)methyl]-4-fluoroindole
CID 82793563
1-[(2-bromo-3-fluorophenyl)methyl]indole-6-carbaldehyde
CID 102911365
1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920156

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide (CID 107919315) is 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide is NC(=S)c1cccc2c1ccn2Cc1cccc(F)c1Br.
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide?
The InChIKey is HPZLOIWVYNWPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2S/c17-15-10(3-1-5-13(15)18)9-20-8-7-11-12(16(19)21)4-2-6-14(11)20/h1-8H,9H2,(H2,19,21).
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide?
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide has a molecular weight of 363.26 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).