4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide

C14H18N4OS — CID 79091401

IUPAC4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCN3C(=O)NCC3C2)cc1
InChIInChI=1S/C14H18N4OS/c15-13(20)11-3-1-10(2-4-11)8-17-5-6-18-12(9-17)7-16-14(18)19/h1-4,12H,5-9H2,(H2,15,20)(H,16,19)
InChIKeyNAZWTETUDKJFHL-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.53
Rot. Bonds3

About 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide

4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide (PubChem CID 79091401) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
PubChem CID79091401
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCN3C(=O)NCC3C2)cc1
InChIInChI=1S/C14H18N4OS/c15-13(20)11-3-1-10(2-4-11)8-17-5-6-18-12(9-17)7-16-14(18)19/h1-4,12H,5-9H2,(H2,15,20)(H,16,19)
InChIKeyNAZWTETUDKJFHL-UHFFFAOYSA-N
XLogP0.53
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide (CID 79091401) is 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCN3C(=O)NCC3C2)cc1.
What is the InChIKey of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide?
The InChIKey is NAZWTETUDKJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c15-13(20)11-3-1-10(2-4-11)8-17-5-6-18-12(9-17)7-16-14(18)19/h1-4,12H,5-9H2,(H2,15,20)(H,16,19).
What are the key properties of 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide?
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide has a molecular weight of 290.39 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 79091401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).