3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide

C12H19N5OS — CID 106097489

IUPAC3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)CC(N)=O
InChIInChI=1S/C12H19N5OS/c1-5-7-9-10(16(4)15-7)17(11(19)14-9)12(2,3)6-8(13)18/h5-6H2,1-4H3,(H2,13,18)(H,14,19)
InChIKeyKGYDEODBIARWHV-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.61
Rot. Bonds4

About 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide

3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide (PubChem CID 106097489) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide.

Molecular Properties

Compound Name3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide
PubChem CID106097489
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)CC(N)=O
InChIInChI=1S/C12H19N5OS/c1-5-7-9-10(16(4)15-7)17(11(19)14-9)12(2,3)6-8(13)18/h5-6H2,1-4H3,(H2,13,18)(H,14,19)
InChIKeyKGYDEODBIARWHV-UHFFFAOYSA-N
XLogP1.61
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide?
The IUPAC name of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide (CID 106097489) is 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide.
What is the SMILES notation for 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide?
The canonical SMILES for 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide is CCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)CC(N)=O.
What is the InChIKey of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide?
The InChIKey is KGYDEODBIARWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-5-7-9-10(16(4)15-7)17(11(19)14-9)12(2,3)6-8(13)18/h5-6H2,1-4H3,(H2,13,18)(H,14,19).
What are the key properties of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide?
3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide has a molecular weight of 281.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide is sourced from PubChem (CID 106097489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).