N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide

C10H17N5O2S2 — CID 106338233

IUPACN-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCCNS(C)(=O)=O
InChIInChI=1S/C10H17N5O2S2/c1-7-8-9(14(2)13-7)15(10(18)12-8)6-4-5-11-19(3,16)17/h11H,4-6H2,1-3H3,(H,12,18)
InChIKeyNKWVOHKLIYKZSG-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.68
Rot. Bonds5

About N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide

N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide (PubChem CID 106338233) has the molecular formula C10H17N5O2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide
PubChem CID106338233
Molecular FormulaC10H17N5O2S2
Molecular Weight303.41 g/mol
Exact Mass303.08
IUPAC NameN-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCCNS(C)(=O)=O
InChIInChI=1S/C10H17N5O2S2/c1-7-8-9(14(2)13-7)15(10(18)12-8)6-4-5-11-19(3,16)17/h11H,4-6H2,1-3H3,(H,12,18)
InChIKeyNKWVOHKLIYKZSG-UHFFFAOYSA-N
XLogP0.68
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide (CID 106338233) is N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide is Cc1nn(C)c2c1[nH]c(=S)n2CCCNS(C)(=O)=O.
What is the InChIKey of N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide?
The InChIKey is NKWVOHKLIYKZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S2/c1-7-8-9(14(2)13-7)15(10(18)12-8)6-4-5-11-19(3,16)17/h11H,4-6H2,1-3H3,(H,12,18).
What are the key properties of N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide?
N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide has a molecular weight of 303.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide is sourced from PubChem (CID 106338233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).