4-propylisoindole-1,3-dithione

C11H11NS2 — CID 163666997

IUPAC4-propylisoindole-1,3-dithione
SMILESCCCc1cccc2c1C(=S)NC2=S
InChIInChI=1S/C11H11NS2/c1-2-4-7-5-3-6-8-9(7)11(14)12-10(8)13/h3,5-6H,2,4H2,1H3,(H,12,13,14)
InChIKeyIZIBITKKVKWKKU-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.59
Rot. Bonds2

About 4-propylisoindole-1,3-dithione

4-propylisoindole-1,3-dithione (PubChem CID 163666997) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-propylisoindole-1,3-dithione.

Molecular Properties

Compound Name4-propylisoindole-1,3-dithione
PubChem CID163666997
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name4-propylisoindole-1,3-dithione
SMILESCCCc1cccc2c1C(=S)NC2=S
InChIInChI=1S/C11H11NS2/c1-2-4-7-5-3-6-8-9(7)11(14)12-10(8)13/h3,5-6H,2,4H2,1H3,(H,12,13,14)
InChIKeyIZIBITKKVKWKKU-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.59
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

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CID 139672288
1,2-bis(4-methylphenyl)-3-propylbenzene
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1-methyl-2,3-bis(2-propylphenyl)benzene
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1-butylfluoren-9-one
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(4E)-2-methyl-4-prop-2-enylidene-5-propylisoquinoline-1,3-dione
CID 176954774
1-fluoro-2-(2-propylphenyl)benzene
CID 154059621
1-fluoro-5-propylnaphthalene
CID 143275008
ethane;(2-propylphenyl)methanethiol
CID 142320785
2-(4-hydroxy-3-propylphenyl)-6-propylphenol
CID 54407839
1-bromo-2-methyl-3-(2-propylphenyl)benzene
CID 156726289
2-(2,3-dipropylphenyl)aniline
CID 150874866
4-ethyl-2-sulfanylidene-1H-indol-3-one
CID 54173617

Frequently Asked Questions

What is the IUPAC name of 4-propylisoindole-1,3-dithione?
The IUPAC name of 4-propylisoindole-1,3-dithione (CID 163666997) is 4-propylisoindole-1,3-dithione.
What is the SMILES notation for 4-propylisoindole-1,3-dithione?
The canonical SMILES for 4-propylisoindole-1,3-dithione is CCCc1cccc2c1C(=S)NC2=S.
What is the InChIKey of 4-propylisoindole-1,3-dithione?
The InChIKey is IZIBITKKVKWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-2-4-7-5-3-6-8-9(7)11(14)12-10(8)13/h3,5-6H,2,4H2,1H3,(H,12,13,14).
What are the key properties of 4-propylisoindole-1,3-dithione?
4-propylisoindole-1,3-dithione has a molecular weight of 221.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylisoindole-1,3-dithione is sourced from PubChem (CID 163666997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).