1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

C14H23N5OS — CID 79283129

IUPAC1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)CN3CCOCC3)c21
InChIInChI=1S/C14H23N5OS/c1-4-18-13-12(11(3)16-18)15-14(21)19(13)10(2)9-17-5-7-20-8-6-17/h10H,4-9H2,1-3H3,(H,15,21)
InChIKeyIOKXRFPCDRVYNH-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.12
Rot. Bonds4

About 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79283129) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79283129
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)CN3CCOCC3)c21
InChIInChI=1S/C14H23N5OS/c1-4-18-13-12(11(3)16-18)15-14(21)19(13)10(2)9-17-5-7-20-8-6-17/h10H,4-9H2,1-3H3,(H,15,21)
InChIKeyIOKXRFPCDRVYNH-UHFFFAOYSA-N
XLogP2.12
TPSA51.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79283129) is 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(C(C)CN3CCOCC3)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is IOKXRFPCDRVYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-4-18-13-12(11(3)16-18)15-14(21)19(13)10(2)9-17-5-7-20-8-6-17/h10H,4-9H2,1-3H3,(H,15,21).
What are the key properties of 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 309.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(1-morpholin-4-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79283129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).