2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide

C15H21N3S — CID 79938287

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN1CCN2CCCC2C1
InChIInChI=1S/C15H21N3S/c16-15(19)14-6-2-1-4-12(14)10-17-8-9-18-7-3-5-13(18)11-17/h1-2,4,6,13H,3,5,7-11H2,(H2,16,19)
InChIKeyLJLBILXUVZRFRK-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.60
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide (PubChem CID 79938287) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
PubChem CID79938287
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN1CCN2CCCC2C1
InChIInChI=1S/C15H21N3S/c16-15(19)14-6-2-1-4-12(14)10-17-8-9-18-7-3-5-13(18)11-17/h1-2,4,6,13H,3,5,7-11H2,(H2,16,19)
InChIKeyLJLBILXUVZRFRK-UHFFFAOYSA-N
XLogP1.60
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117227
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pyridin-2-amine
CID 79945516
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide (CID 79938287) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide is NC(=S)c1ccccc1CN1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
The InChIKey is LJLBILXUVZRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c16-15(19)14-6-2-1-4-12(14)10-17-8-9-18-7-3-5-13(18)11-17/h1-2,4,6,13H,3,5,7-11H2,(H2,16,19).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide has a molecular weight of 275.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 79938287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).