N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C18H23N3S — CID 3377905

IUPACN-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C18H23N3S/c1-2-3-11-19-18(22)21-14-13-20-12-7-10-16(20)17(21)15-8-5-4-6-9-15/h4-10,12,17H,2-3,11,13-14H2,1H3,(H,19,22)
InChIKeyFRFFHGBERKKNNH-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.57
Rot. Bonds4

About N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 3377905) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID3377905
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC NameN-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C18H23N3S/c1-2-3-11-19-18(22)21-14-13-20-12-7-10-16(20)17(21)15-8-5-4-6-9-15/h4-10,12,17H,2-3,11,13-14H2,1H3,(H,19,22)
InChIKeyFRFFHGBERKKNNH-UHFFFAOYSA-N
XLogP3.57
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 3377905) is N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCCCNC(=S)N1CCn2cccc2C1c1ccccc1.
What is the InChIKey of N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is FRFFHGBERKKNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-2-3-11-19-18(22)21-14-13-20-12-7-10-16(20)17(21)15-8-5-4-6-9-15/h4-10,12,17H,2-3,11,13-14H2,1H3,(H,19,22).
What are the key properties of N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 313.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 3377905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).