1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide

C18H16N2S — CID 107919375

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2CC1Cc2ccccc21
InChIInChI=1S/C18H16N2S/c19-18(21)16-6-3-7-17-15(16)8-9-20(17)11-13-10-12-4-1-2-5-14(12)13/h1-9,13H,10-11H2,(H2,19,21)
InChIKeyJLRRVCKSZQZCIS-UHFFFAOYSA-N
MW292.41 g/mol
LogP3.62
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide (PubChem CID 107919375) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide
PubChem CID107919375
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide
SMILESNC(=S)c1cccc2c1ccn2CC1Cc2ccccc21
InChIInChI=1S/C18H16N2S/c19-18(21)16-6-3-7-17-15(16)8-9-20(17)11-13-10-12-4-1-2-5-14(12)13/h1-9,13H,10-11H2,(H2,19,21)
InChIKeyJLRRVCKSZQZCIS-UHFFFAOYSA-N
XLogP3.62
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 53.62
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylindole
CID 116620411
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxyindole
CID 83165935
1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
CID 107919424
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
CID 66419533
4-chloro-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)indole
CID 116623661
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 66410193
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
(3R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrrolidin-3-ol
CID 66394300

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide (CID 107919375) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide is NC(=S)c1cccc2c1ccn2CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide?
The InChIKey is JLRRVCKSZQZCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c19-18(21)16-6-3-7-17-15(16)8-9-20(17)11-13-10-12-4-1-2-5-14(12)13/h1-9,13H,10-11H2,(H2,19,21).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide is sourced from PubChem (CID 107919375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).