N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide

C14H17N3OS — CID 139597602

IUPACN-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)CS
InChIInChI=1S/C14H17N3OS/c1-11-5-3-6-12(2)14(11)17(13(18)9-19)10-16-8-4-7-15-16/h3-8,19H,9-10H2,1-2H3
InChIKeyWESRXBQYMYZDJO-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.42
Rot. Bonds4

About N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide

N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide (PubChem CID 139597602) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide
PubChem CID139597602
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)CS
InChIInChI=1S/C14H17N3OS/c1-11-5-3-6-12(2)14(11)17(13(18)9-19)10-16-8-4-7-15-16/h3-8,19H,9-10H2,1-2H3
InChIKeyWESRXBQYMYZDJO-UHFFFAOYSA-N
XLogP2.42
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide (CID 139597602) is N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide is Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide?
The InChIKey is WESRXBQYMYZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-11-5-3-6-12(2)14(11)17(13(18)9-19)10-16-8-4-7-15-16/h3-8,19H,9-10H2,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide?
N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide has a molecular weight of 275.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)-2-sulfanylacetamide is sourced from PubChem (CID 139597602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).