1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide

C16H12Cl2N2S — CID 107917320

IUPAC1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C16H12Cl2N2S/c17-13-4-1-10(7-14(13)18)9-20-6-5-11-2-3-12(16(19)21)8-15(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyTXODVSGXDLBTKA-UHFFFAOYSA-N
MW335.26 g/mol
LogP4.63
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide

1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide (PubChem CID 107917320) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
PubChem CID107917320
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C16H12Cl2N2S/c17-13-4-1-10(7-14(13)18)9-20-6-5-11-2-3-12(16(19)21)8-15(11)20/h1-8H,9H2,(H2,19,21)
InChIKeyTXODVSGXDLBTKA-UHFFFAOYSA-N
XLogP4.63
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 54.63
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-bromophenyl)methyl]indole-6-carbothioamide
CID 107917511
1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
CID 107917465
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
CID 107917358
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
2-(6-carbamothioylindol-1-yl)acetamide
CID 107917375
1-[(3,4-dichlorophenyl)methyl]indol-5-ol
CID 151816964
3-(6-carbamothioylindol-1-yl)propanamide
CID 107917374
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041483
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
N-hydroxy-1-[[4-(hydroxycarbamoyl)phenyl]methyl]indole-6-carboxamide
CID 146035570
N'-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboximidamide
CID 162366396
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide (CID 107917320) is 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide is NC(=S)c1ccc2ccn(Cc3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide?
The InChIKey is TXODVSGXDLBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c17-13-4-1-10(7-14(13)18)9-20-6-5-11-2-3-12(16(19)21)8-15(11)20/h1-8H,9H2,(H2,19,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide?
1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide has a molecular weight of 335.26 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]indole-6-carbothioamide is sourced from PubChem (CID 107917320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).