2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C15H20N4OS — CID 63605925

IUPAC2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC1C(=O)NCCN1c1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C15H20N4OS/c1-9-15(20)17-6-7-19(9)14-11(13(16)21)8-10-4-2-3-5-12(10)18-14/h8-9H,2-7H2,1H3,(H2,16,21)(H,17,20)
InChIKeyIJMITNSNXJLSAM-UHFFFAOYSA-N
MW304.42 g/mol
LogP0.92
Rot. Bonds2

About 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 63605925) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID63605925
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC1C(=O)NCCN1c1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C15H20N4OS/c1-9-15(20)17-6-7-19(9)14-11(13(16)21)8-10-4-2-3-5-12(10)18-14/h8-9H,2-7H2,1H3,(H2,16,21)(H,17,20)
InChIKeyIJMITNSNXJLSAM-UHFFFAOYSA-N
XLogP0.92
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 63605925) is 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CC1C(=O)NCCN1c1nc2c(cc1C(N)=S)CCCC2.
What is the InChIKey of 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is IJMITNSNXJLSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9-15(20)17-6-7-19(9)14-11(13(16)21)8-10-4-2-3-5-12(10)18-14/h8-9H,2-7H2,1H3,(H2,16,21)(H,17,20).
What are the key properties of 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 304.42 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 63605925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).