1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene

C11H11NS — CID 59860528

IUPAC1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
SMILESCc1cccc2c1CCC2N=C=S
InChIInChI=1S/C11H11NS/c1-8-3-2-4-10-9(8)5-6-11(10)12-7-13/h2-4,11H,5-6H2,1H3
InChIKeyYMZHYPZKEWFFJW-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.09
Rot. Bonds1

About 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene

1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene (PubChem CID 59860528) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
PubChem CID59860528
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
SMILESCc1cccc2c1CCC2N=C=S
InChIInChI=1S/C11H11NS/c1-8-3-2-4-10-9(8)5-6-11(10)12-7-13/h2-4,11H,5-6H2,1H3
InChIKeyYMZHYPZKEWFFJW-UHFFFAOYSA-N
XLogP3.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-azido-4-methyl-2,3-dihydro-1H-indene
CID 59860533
(1R)-4-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 134159261
4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde
CID 174447491
4,7-dimethyl-10-propan-2-yl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 171086700
3-iodo-3-isothiocyanato-7-methyl-1,2-dihydroindene
CID 87609724
5-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 91382739
(2S)-2,5-dimethyl-1,2,3,4-tetrahydroquinoline
CID 124706639
4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 83829688
1,8-dimethyl-9,10-dihydrophenanthrene
CID 142741487
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
CID 83970453
(2R)-1-[[benzyl(methyl)amino]methyl]-5-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 69172231
1,2,5-trimethyl-3,4-dihydro-2H-quinoline
CID 174213481

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene (CID 59860528) is 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene is Cc1cccc2c1CCC2N=C=S.
What is the InChIKey of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
The InChIKey is YMZHYPZKEWFFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-8-3-2-4-10-9(8)5-6-11(10)12-7-13/h2-4,11H,5-6H2,1H3.
What are the key properties of 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene?
1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene has a molecular weight of 189.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 59860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).