1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide

C16H12ClFN2S — CID 107920577

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H12ClFN2S/c17-13-3-1-10(7-14(13)18)9-20-6-5-11-8-12(16(19)21)2-4-15(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyIZFPIGRLVWFGDD-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.12
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide

1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide (PubChem CID 107920577) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
PubChem CID107920577
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H12ClFN2S/c17-13-3-1-10(7-14(13)18)9-20-6-5-11-8-12(16(19)21)2-4-15(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyIZFPIGRLVWFGDD-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'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
CID 107917320
1-[(4-chloro-3-fluorophenyl)methyl]-N-phenylindole-5-carboxamide
CID 145364579
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699
1-[(4-bromophenyl)methyl]indole-6-carbothioamide
CID 107917511
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide (CID 107920577) is 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide is NC(=S)c1ccc2c(ccn2Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide?
The InChIKey is IZFPIGRLVWFGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-13-3-1-10(7-14(13)18)9-20-6-5-11-8-12(16(19)21)2-4-15(11)20/h1-8H,9H2,(H2,19,21).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide?
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-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-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide is sourced from PubChem (CID 107920577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).