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

C16H12ClFN2S — CID 107919278

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2S/c17-13-8-10(4-5-14(13)18)9-20-7-6-11-12(16(19)21)2-1-3-15(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyCUBNTPPCKMVOLG-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.12
Rot. Bonds3

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

1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide (PubChem CID 107919278) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
PubChem CID107919278
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2S/c17-13-8-10(4-5-14(13)18)9-20-7-6-11-12(16(19)21)2-1-3-15(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyCUBNTPPCKMVOLG-UHFFFAOYSA-N
XLogP4.12
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-chloro-4-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-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919315
1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
CID 107919385
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
1-[(4-chloro-3-fluorophenyl)methyl]-4-methylindole
CID 107887790
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041483
[1-[(3,4-difluorophenyl)methyl]indol-4-yl]methanamine
CID 82920553
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
1-[(3,4-dichlorophenyl)methyl]-4-methylindole
CID 116620210
4-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116625944
4-bromo-1-[(3,4-dichlorophenyl)methyl]indole
CID 116626065
2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
CID 82926195

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide (CID 107919278) is 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide is NC(=S)c1cccc2c1ccn2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide?
The InChIKey is CUBNTPPCKMVOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-13-8-10(4-5-14(13)18)9-20-7-6-11-12(16(19)21)2-1-3-15(11)20/h1-8H,9H2,(H2,19,21).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide?
1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide has a molecular weight of 318.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).