2-propylisoquinoline-1-thione

C12H13NS — CID 13298658

IUPAC2-propylisoquinoline-1-thione
SMILESCCCn1ccc2ccccc2c1=S
InChIInChI=1S/C12H13NS/c1-2-8-13-9-7-10-5-3-4-6-11(10)12(13)14/h3-7,9H,2,8H2,1H3
InChIKeyPSNXSDZWCLUGQQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.78
Rot. Bonds2

About 2-propylisoquinoline-1-thione

2-propylisoquinoline-1-thione (PubChem CID 13298658) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-propylisoquinoline-1-thione.

Molecular Properties

Compound Name2-propylisoquinoline-1-thione
PubChem CID13298658
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-propylisoquinoline-1-thione
SMILESCCCn1ccc2ccccc2c1=S
InChIInChI=1S/C12H13NS/c1-2-8-13-9-7-10-5-3-4-6-11(10)12(13)14/h3-7,9H,2,8H2,1H3
InChIKeyPSNXSDZWCLUGQQ-UHFFFAOYSA-N
XLogP3.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-1-(1-propylimidazol-2-yl)ethanone
CID 105100591
2-(1-propylindol-7-yl)ethanamine
CID 102917066
1-ethylindole;propane
CID 91144409
1-indol-1-ylheptan-4-one
CID 142802450
ethane;(4-ethylphenyl)methanone;1-propylindole;vanadium
CID 176927192
3-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389728
2-ethyl-4-fluoroisoquinoline-1-thione
CID 155742565
1-(2-fluoroethyl)indole
CID 80694500
bromoethane;1-methylindole
CID 90687414
1-naphthalen-1-yl-N-[(1-propylimidazol-2-yl)methyl]methanamine
CID 62956328
acetic acid;1-butylindole
CID 162326365
2-(2-aminobutyl)isoquinolin-1-one
CID 79015270

Frequently Asked Questions

What is the IUPAC name of 2-propylisoquinoline-1-thione?
The IUPAC name of 2-propylisoquinoline-1-thione (CID 13298658) is 2-propylisoquinoline-1-thione.
What is the SMILES notation for 2-propylisoquinoline-1-thione?
The canonical SMILES for 2-propylisoquinoline-1-thione is CCCn1ccc2ccccc2c1=S.
What is the InChIKey of 2-propylisoquinoline-1-thione?
The InChIKey is PSNXSDZWCLUGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-8-13-9-7-10-5-3-4-6-11(10)12(13)14/h3-7,9H,2,8H2,1H3.
What are the key properties of 2-propylisoquinoline-1-thione?
2-propylisoquinoline-1-thione has a molecular weight of 203.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylisoquinoline-1-thione is sourced from PubChem (CID 13298658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).