2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

C9H16N4OS — CID 43249633

IUPAC2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CSCCN
InChIInChI=1S/C9H16N4OS/c1-6-9(7(2)13-12-6)11-8(14)5-15-4-3-10/h3-5,10H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyVMENCBMTEPYEOE-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.66
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (PubChem CID 43249633) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
PubChem CID43249633
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CSCCN
InChIInChI=1S/C9H16N4OS/c1-6-9(7(2)13-12-6)11-8(14)5-15-4-3-10/h3-5,10H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyVMENCBMTEPYEOE-UHFFFAOYSA-N
XLogP0.66
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (CID 43249633) is 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is Cc1n[nH]c(C)c1NC(=O)CSCCN.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The InChIKey is VMENCBMTEPYEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-6-9(7(2)13-12-6)11-8(14)5-15-4-3-10/h3-5,10H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide has a molecular weight of 228.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 43249633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).