N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C15H27N3S — CID 116509404

IUPACN-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCC1CN2CCCC2CN1C(=S)NC1CCCCC1
InChIInChI=1S/C15H27N3S/c1-12-10-17-9-5-8-14(17)11-18(12)15(19)16-13-6-3-2-4-7-13/h12-14H,2-11H2,1H3,(H,16,19)
InChIKeyNMXPTLJLEQVCDE-UHFFFAOYSA-N
MW281.47 g/mol
LogP2.36
Rot. Bonds1

About N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 116509404) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID116509404
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC NameN-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCC1CN2CCCC2CN1C(=S)NC1CCCCC1
InChIInChI=1S/C15H27N3S/c1-12-10-17-9-5-8-14(17)11-18(12)15(19)16-13-6-3-2-4-7-13/h12-14H,2-11H2,1H3,(H,16,19)
InChIKeyNMXPTLJLEQVCDE-UHFFFAOYSA-N
XLogP2.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 116509403
N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
CID 115633568
cyclohexyl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanimine
CID 79936177
(3R,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457098
(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457101
3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79938610
N-cyclopropyl-2-methylpiperidine-1-carbothioamide
CID 19653964
(3R)-N-cyclopentyl-3-methylpiperidine-1-carbothioamide
CID 947302
N'-amino-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 79943950
N-cyclohexyl-2-ethylpyrrolidine-1-carbothioamide
CID 115608532
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
2,2,2-trifluoro-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 78960092

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 116509404) is N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CC1CN2CCCC2CN1C(=S)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is NMXPTLJLEQVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-12-10-17-9-5-8-14(17)11-18(12)15(19)16-13-6-3-2-4-7-13/h12-14H,2-11H2,1H3,(H,16,19).
What are the key properties of N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 281.47 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 116509404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).