2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide

C12H19N5OS — CID 79305253

IUPAC2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)C(=O)N(C)C)c21
InChIInChI=1S/C12H19N5OS/c1-6-16-10-9(7(2)14-16)13-12(19)17(10)8(3)11(18)15(4)5/h8H,6H2,1-5H3,(H,13,19)
InChIKeyNFJBUCLSDOAAPV-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.87
Rot. Bonds3

About 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide

2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide (PubChem CID 79305253) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
PubChem CID79305253
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)C(=O)N(C)C)c21
InChIInChI=1S/C12H19N5OS/c1-6-16-10-9(7(2)14-16)13-12(19)17(10)8(3)11(18)15(4)5/h8H,6H2,1-5H3,(H,13,19)
InChIKeyNFJBUCLSDOAAPV-UHFFFAOYSA-N
XLogP1.87
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide?
The IUPAC name of 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide (CID 79305253) is 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide is CCn1nc(C)c2[nH]c(=S)n(C(C)C(=O)N(C)C)c21.
What is the InChIKey of 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide?
The InChIKey is NFJBUCLSDOAAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-6-16-10-9(7(2)14-16)13-12(19)17(10)8(3)11(18)15(4)5/h8H,6H2,1-5H3,(H,13,19).
What are the key properties of 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide?
2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide has a molecular weight of 281.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 79305253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).