3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide

C14H25N3OS — CID 79938610

IUPAC3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
SMILESCC(C)C(C(=O)N1CC2CCCN2CC1C)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-9(2)12(13(15)19)14(18)17-8-11-5-4-6-16(11)7-10(17)3/h9-12H,4-8H2,1-3H3,(H2,15,19)
InChIKeyWSAZAPQFZQWKAZ-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.24
Rot. Bonds3

About 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide

3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide (PubChem CID 79938610) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
PubChem CID79938610
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
SMILESCC(C)C(C(=O)N1CC2CCCN2CC1C)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-9(2)12(13(15)19)14(18)17-8-11-5-4-6-16(11)7-10(17)3/h9-12H,4-8H2,1-3H3,(H2,15,19)
InChIKeyWSAZAPQFZQWKAZ-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.24
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

(2S)-2-amino-3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 79938834
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
CID 79935015
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119890370
N,3-dimethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 116509403
2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide
CID 79931312
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 78959403
N'-amino-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 79943950
2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242
(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
CID 82964397
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
N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 116509404
2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79922230

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The IUPAC name of 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide (CID 79938610) is 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide.
What is the SMILES notation for 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The canonical SMILES for 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide is CC(C)C(C(=O)N1CC2CCCN2CC1C)C(N)=S.
What is the InChIKey of 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide?
The InChIKey is WSAZAPQFZQWKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-9(2)12(13(15)19)14(18)17-8-11-5-4-6-16(11)7-10(17)3/h9-12H,4-8H2,1-3H3,(H2,15,19).
What are the key properties of 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide?
3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide has a molecular weight of 283.44 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide is sourced from PubChem (CID 79938610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).