2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide

C13H20N2OS — CID 114231418

IUPAC2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
SMILESCCCNCc1ccc(SCC(N)=O)c(C)c1
InChIInChI=1S/C13H20N2OS/c1-3-6-15-8-11-4-5-12(10(2)7-11)17-9-13(14)16/h4-5,7,15H,3,6,8-9H2,1-2H3,(H2,14,16)
InChIKeySMMNVPFRDVLLPK-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.07
Rot. Bonds7

About 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide

2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide (PubChem CID 114231418) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
PubChem CID114231418
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
SMILESCCCNCc1ccc(SCC(N)=O)c(C)c1
InChIInChI=1S/C13H20N2OS/c1-3-6-15-8-11-4-5-12(10(2)7-11)17-9-13(14)16/h4-5,7,15H,3,6,8-9H2,1-2H3,(H2,14,16)
InChIKeySMMNVPFRDVLLPK-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide (CID 114231418) is 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide is CCCNCc1ccc(SCC(N)=O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide?
The InChIKey is SMMNVPFRDVLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-6-15-8-11-4-5-12(10(2)7-11)17-9-13(14)16/h4-5,7,15H,3,6,8-9H2,1-2H3,(H2,14,16).
What are the key properties of 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide?
2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide has a molecular weight of 252.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 114231418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).