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

C16H21N3S2 — CID 4186942

IUPACN-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CCn2cccc2C1c1cccs1
InChIInChI=1S/C16H21N3S2/c1-2-3-8-17-16(20)19-11-10-18-9-4-6-13(18)15(19)14-7-5-12-21-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,17,20)
InChIKeyPKYVVWGVQNAYGC-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.63
Rot. Bonds4

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

N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4186942) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4186942
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC NameN-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CCn2cccc2C1c1cccs1
InChIInChI=1S/C16H21N3S2/c1-2-3-8-17-16(20)19-11-10-18-9-4-6-13(18)15(19)14-7-5-12-21-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,17,20)
InChIKeyPKYVVWGVQNAYGC-UHFFFAOYSA-N
XLogP3.63
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5017360
(1S)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136318
(1R)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136319
(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136321
N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948741
1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-one
CID 24858235
(1S)-N-(2-phenylethyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589997
2-methyl-1-(1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 42812204
(1R)-N-tert-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589969
N-(4-ethoxyphenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994615
N-cyclohexyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580594
(1R)-N-cyclohexyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387630

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4186942) is N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCCCNC(=S)N1CCn2cccc2C1c1cccs1.
What is the InChIKey of N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is PKYVVWGVQNAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-2-3-8-17-16(20)19-11-10-18-9-4-6-13(18)15(19)14-7-5-12-21-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,17,20).
What are the key properties of N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4186942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).