3-isothiocyanato-3-methylindole

C10H8N2S — CID 146425198

IUPAC3-isothiocyanato-3-methylindole
SMILESCC1(N=C=S)C=Nc2ccccc21
InChIInChI=1S/C10H8N2S/c1-10(12-7-13)6-11-9-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyJMISHJNDHAMDMM-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.72
Rot. Bonds1

About 3-isothiocyanato-3-methylindole

3-isothiocyanato-3-methylindole (PubChem CID 146425198) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-isothiocyanato-3-methylindole.

Molecular Properties

Compound Name3-isothiocyanato-3-methylindole
PubChem CID146425198
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name3-isothiocyanato-3-methylindole
SMILESCC1(N=C=S)C=Nc2ccccc21
InChIInChI=1S/C10H8N2S/c1-10(12-7-13)6-11-9-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyJMISHJNDHAMDMM-UHFFFAOYSA-N
XLogP2.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[chloro(fluoro)methyl]-3-methylindole
CID 12518968
3,3-dimethyl-1,5-benzodiazepine
CID 67559989
(3-methylindol-3-yl) formate
CID 164787795
3-bromoindol-3-ol
CID 68520694
3,3-difluoroindole;hydrochloride
CID 172824632
(3-iodoindol-3-yl)-trimethylazanium
CID 174515957
spiro[aziridine-2,3'-indole]
CID 173099784
3-phenylindole-3-carbaldehyde
CID 175244299
3-iodo-3-phenylindole
CID 175211436
9-isothiocyanato-9-phenylfluorene
CID 42603628
3,3-dimethylindole-2-carbonitrile
CID 2752626
3,3-didodecylindole
CID 174831369

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-3-methylindole?
The IUPAC name of 3-isothiocyanato-3-methylindole (CID 146425198) is 3-isothiocyanato-3-methylindole.
What is the SMILES notation for 3-isothiocyanato-3-methylindole?
The canonical SMILES for 3-isothiocyanato-3-methylindole is CC1(N=C=S)C=Nc2ccccc21.
What is the InChIKey of 3-isothiocyanato-3-methylindole?
The InChIKey is JMISHJNDHAMDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-10(12-7-13)6-11-9-5-3-2-4-8(9)10/h2-6H,1H3.
What are the key properties of 3-isothiocyanato-3-methylindole?
3-isothiocyanato-3-methylindole has a molecular weight of 188.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-3-methylindole is sourced from PubChem (CID 146425198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).