N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide

C13H22N4OS — CID 82693033

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide
SMILESCCc1cc(CC)n(CC(=O)N(C)CCC(N)=S)n1
InChIInChI=1S/C13H22N4OS/c1-4-10-8-11(5-2)17(15-10)9-13(18)16(3)7-6-12(14)19/h8H,4-7,9H2,1-3H3,(H2,14,19)
InChIKeyWYKWRGREUABJFQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.14
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide (PubChem CID 82693033) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide
PubChem CID82693033
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide
SMILESCCc1cc(CC)n(CC(=O)N(C)CCC(N)=S)n1
InChIInChI=1S/C13H22N4OS/c1-4-10-8-11(5-2)17(15-10)9-13(18)16(3)7-6-12(14)19/h8H,4-7,9H2,1-3H3,(H2,14,19)
InChIKeyWYKWRGREUABJFQ-UHFFFAOYSA-N
XLogP1.14
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide (CID 82693033) is N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide is CCc1cc(CC)n(CC(=O)N(C)CCC(N)=S)n1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide?
The InChIKey is WYKWRGREUABJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-10-8-11(5-2)17(15-10)9-13(18)16(3)7-6-12(14)19/h8H,4-7,9H2,1-3H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide has a molecular weight of 282.41 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 82693033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).