3-phenyl-2-propyl-3H-isoindole-1-thione

C17H17NS — CID 3463134

IUPAC3-phenyl-2-propyl-3H-isoindole-1-thione
SMILESCCCN1C(=S)c2ccccc2C1c1ccccc1
InChIInChI=1S/C17H17NS/c1-2-12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-11,16H,2,12H2,1H3
InChIKeyLWKZVAJQVNSTMR-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.18
Rot. Bonds3

About 3-phenyl-2-propyl-3H-isoindole-1-thione

3-phenyl-2-propyl-3H-isoindole-1-thione (PubChem CID 3463134) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-phenyl-2-propyl-3H-isoindole-1-thione.

Molecular Properties

Compound Name3-phenyl-2-propyl-3H-isoindole-1-thione
PubChem CID3463134
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name3-phenyl-2-propyl-3H-isoindole-1-thione
SMILESCCCN1C(=S)c2ccccc2C1c1ccccc1
InChIInChI=1S/C17H17NS/c1-2-12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-11,16H,2,12H2,1H3
InChIKeyLWKZVAJQVNSTMR-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-propyl-3H-isoindole-1-thione?
The IUPAC name of 3-phenyl-2-propyl-3H-isoindole-1-thione (CID 3463134) is 3-phenyl-2-propyl-3H-isoindole-1-thione.
What is the SMILES notation for 3-phenyl-2-propyl-3H-isoindole-1-thione?
The canonical SMILES for 3-phenyl-2-propyl-3H-isoindole-1-thione is CCCN1C(=S)c2ccccc2C1c1ccccc1.
What is the InChIKey of 3-phenyl-2-propyl-3H-isoindole-1-thione?
The InChIKey is LWKZVAJQVNSTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-2-12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-11,16H,2,12H2,1H3.
What are the key properties of 3-phenyl-2-propyl-3H-isoindole-1-thione?
3-phenyl-2-propyl-3H-isoindole-1-thione has a molecular weight of 267.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-propyl-3H-isoindole-1-thione is sourced from PubChem (CID 3463134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).