(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione

C15H20N4O2S2 — CID 177332600

IUPAC(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESCSN1CCN(C(=S)N2CCc3ccc([N+](=O)[O-])cc3C2)CC1
InChIInChI=1S/C15H20N4O2S2/c1-23-18-8-6-16(7-9-18)15(22)17-5-4-12-2-3-14(19(20)21)10-13(12)11-17/h2-3,10H,4-9,11H2,1H3
InChIKeyORBXLYYGTAFTKI-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.13
Rot. Bonds2

About (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione

(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione (PubChem CID 177332600) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione.

Molecular Properties

Compound Name(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione
PubChem CID177332600
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione
SMILESCSN1CCN(C(=S)N2CCc3ccc([N+](=O)[O-])cc3C2)CC1
InChIInChI=1S/C15H20N4O2S2/c1-23-18-8-6-16(7-9-18)15(22)17-5-4-12-2-3-14(19(20)21)10-13(12)11-17/h2-3,10H,4-9,11H2,1H3
InChIKeyORBXLYYGTAFTKI-UHFFFAOYSA-N
XLogP2.13
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione with MolForge

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Related Compounds

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
CID 176837849
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993
(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86816795
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 161170111
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
CID 130450281
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The IUPAC name of (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione (CID 177332600) is (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione.
What is the SMILES notation for (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The canonical SMILES for (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione is CSN1CCN(C(=S)N2CCc3ccc([N+](=O)[O-])cc3C2)CC1.
What is the InChIKey of (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
The InChIKey is ORBXLYYGTAFTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-23-18-8-6-16(7-9-18)15(22)17-5-4-12-2-3-14(19(20)21)10-13(12)11-17/h2-3,10H,4-9,11H2,1H3.
What are the key properties of (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione?
(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione has a molecular weight of 352.49 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione is sourced from PubChem (CID 177332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).