N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide

C13H17NOS — CID 156886658

IUPACN-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide
SMILESCSC(=C(C)C)c1ccc(CNC=O)cc1
InChIInChI=1S/C13H17NOS/c1-10(2)13(16-3)12-6-4-11(5-7-12)8-14-9-15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyHEKWEOUQFVKXSO-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.05
Rot. Bonds5

About N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide

N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide (PubChem CID 156886658) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide
PubChem CID156886658
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameN-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide
SMILESCSC(=C(C)C)c1ccc(CNC=O)cc1
InChIInChI=1S/C13H17NOS/c1-10(2)13(16-3)12-6-4-11(5-7-12)8-14-9-15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyHEKWEOUQFVKXSO-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide?
The IUPAC name of N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide (CID 156886658) is N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide?
The canonical SMILES for N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide is CSC(=C(C)C)c1ccc(CNC=O)cc1.
What is the InChIKey of N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide?
The InChIKey is HEKWEOUQFVKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(2)13(16-3)12-6-4-11(5-7-12)8-14-9-15/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide?
N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide has a molecular weight of 235.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide is sourced from PubChem (CID 156886658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).