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

C16H21N3OS — CID 43948741

IUPACN-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CCn2cccc2C1c1ccco1
InChIInChI=1S/C16H21N3OS/c1-2-3-8-17-16(21)19-11-10-18-9-4-6-13(18)15(19)14-7-5-12-20-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,17,21)
InChIKeyJNYYYTPXYWQWCV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.16
Rot. Bonds4

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

N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 43948741) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID43948741
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CCn2cccc2C1c1ccco1
InChIInChI=1S/C16H21N3OS/c1-2-3-8-17-16(21)19-11-10-18-9-4-6-13(18)15(19)14-7-5-12-20-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,17,21)
InChIKeyJNYYYTPXYWQWCV-UHFFFAOYSA-N
XLogP3.16
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.16
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'}

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Related Compounds

1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948745
N-butyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4186942
N-cyclohexyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948744
N-(3-chlorophenyl)-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948757
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1R)-1-(2-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136201
(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136356
N-ethyl-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121474
(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136167
(1R)-N-benzyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 11883482
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929
(1S)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136318

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 43948741) is N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCCCNC(=S)N1CCn2cccc2C1c1ccco1.
What is the InChIKey of N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is JNYYYTPXYWQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-3-8-17-16(21)19-11-10-18-9-4-6-13(18)15(19)14-7-5-12-20-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,17,21).
What are the key properties of N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 303.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 43948741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).