N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide

C17H25N5S — CID 12004915

IUPACN-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
SMILESCCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1
InChIInChI=1S/C17H25N5S/c1-3-20(4-2)10-9-18-17(23)21-11-12-22-15-8-6-5-7-14(15)19-16(22)13-21/h5-8H,3-4,9-13H2,1-2H3,(H,18,23)
InChIKeyLGMJCLFEBXIOAW-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.07
Rot. Bonds5

About N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide

N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide (PubChem CID 12004915) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
PubChem CID12004915
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC NameN-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
SMILESCCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1
InChIInChI=1S/C17H25N5S/c1-3-20(4-2)10-9-18-17(23)21-11-12-22-15-8-6-5-7-14(15)19-16(22)13-21/h5-8H,3-4,9-13H2,1-2H3,(H,18,23)
InChIKeyLGMJCLFEBXIOAW-UHFFFAOYSA-N
XLogP2.07
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
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 N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide (CID 12004915) is N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide is CCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
The InChIKey is LGMJCLFEBXIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-3-20(4-2)10-9-18-17(23)21-11-12-22-15-8-6-5-7-14(15)19-16(22)13-21/h5-8H,3-4,9-13H2,1-2H3,(H,18,23).
What are the key properties of N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide has a molecular weight of 331.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide is sourced from PubChem (CID 12004915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).