1-[(2-chlorophenyl)methyl]indole-6-carbothioamide

C16H13ClN2S — CID 107917358

IUPAC1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C16H13ClN2S/c17-14-4-2-1-3-13(14)10-19-8-7-11-5-6-12(16(18)20)9-15(11)19/h1-9H,10H2,(H2,18,20)
InChIKeyJUEBATSVLAEKNO-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.98
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide

1-[(2-chlorophenyl)methyl]indole-6-carbothioamide (PubChem CID 107917358) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
PubChem CID107917358
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
SMILESNC(=S)c1ccc2ccn(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C16H13ClN2S/c17-14-4-2-1-3-13(14)10-19-8-7-11-5-6-12(16(18)20)9-15(11)19/h1-9H,10H2,(H2,18,20)
InChIKeyJUEBATSVLAEKNO-UHFFFAOYSA-N
XLogP3.98
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.98
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-bromophenyl)methyl]indole-6-carbothioamide
CID 107917511
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
1-[(3-hydroxyphenyl)methyl]indole-6-carbothioamide
CID 107917465
2-(6-carbamothioylindol-1-yl)acetamide
CID 107917375
3-(6-carbamothioylindol-1-yl)propanamide
CID 107917374
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide
CID 107917634
1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
CID 65317256
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
2-[(6-methylindol-1-yl)methyl]benzamide
CID 116546878
2-[(6-fluoroindol-1-yl)methyl]benzamide
CID 116619840

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide (CID 107917358) is 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide is NC(=S)c1ccc2ccn(Cc3ccccc3Cl)c2c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide?
The InChIKey is JUEBATSVLAEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-14-4-2-1-3-13(14)10-19-8-7-11-5-6-12(16(18)20)9-15(11)19/h1-9H,10H2,(H2,18,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide?
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide has a molecular weight of 300.81 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]indole-6-carbothioamide is sourced from PubChem (CID 107917358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).