1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide

C15H18N2OS — CID 107919424

IUPAC1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
SMILESCC1CCC(Cn2ccc3c(C(N)=S)cccc32)O1
InChIInChI=1S/C15H18N2OS/c1-10-5-6-11(18-10)9-17-8-7-12-13(15(16)19)3-2-4-14(12)17/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,16,19)
InChIKeyOZMTUFCJPMPBKV-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.84
Rot. Bonds3

About 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide

1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide (PubChem CID 107919424) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
PubChem CID107919424
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
SMILESCC1CCC(Cn2ccc3c(C(N)=S)cccc32)O1
InChIInChI=1S/C15H18N2OS/c1-10-5-6-11(18-10)9-17-8-7-12-13(15(16)19)3-2-4-14(12)17/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,16,19)
InChIKeyOZMTUFCJPMPBKV-UHFFFAOYSA-N
XLogP2.84
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)indole-4-carbothioamide
CID 107919375
N'-hydroxy-1-[(5-methyloxolan-2-yl)methyl]pyrrole-2-carboximidamide
CID 103139606
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
CID 107919385
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366
5-[(4-fluoroindol-1-yl)methyl]oxolane-2-carboxylic acid
CID 82792275
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
2-[(5-methyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 154744266
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919315
1-(oxan-4-ylmethyl)indole-4-carboxylic acid
CID 62385888
1-[[(2S,5S)-5-methyloxolan-2-yl]methyl]pyrazole
CID 145143851

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide (CID 107919424) is 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide is CC1CCC(Cn2ccc3c(C(N)=S)cccc32)O1.
What is the InChIKey of 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide?
The InChIKey is OZMTUFCJPMPBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10-5-6-11(18-10)9-17-8-7-12-13(15(16)19)3-2-4-14(12)17/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,16,19).
What are the key properties of 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide?
1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide has a molecular weight of 274.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).