4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide

C13H18N2OS — CID 106425113

IUPAC4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1ccc(N)cc1C
InChIInChI=1S/C13H18N2OS/c1-3-7-17-8-6-15-13(16)12-5-4-11(14)9-10(12)2/h3-5,9H,1,6-8,14H2,2H3,(H,15,16)
InChIKeyFUGWIKGWANZSHX-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.23
Rot. Bonds6

About 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide

4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide (PubChem CID 106425113) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
PubChem CID106425113
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1ccc(N)cc1C
InChIInChI=1S/C13H18N2OS/c1-3-7-17-8-6-15-13(16)12-5-4-11(14)9-10(12)2/h3-5,9H,1,6-8,14H2,2H3,(H,15,16)
InChIKeyFUGWIKGWANZSHX-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
5-amino-2-(dimethylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425099
3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 113358445
4-amino-N-[2-(carbamoylamino)ethyl]-2-methylbenzamide
CID 83108050
2-amino-6-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425056
3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
5-amino-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyridine-3-carboxamide
CID 106425075
4-amino-N-(5-hydroxypentyl)-2-methylbenzamide
CID 107316298
3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 103956768
3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 114187122
2-bromo-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106898564
4-amino-N-[2-(2-aminoethoxy)ethyl]-2-methylbenzamide
CID 167303302

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The IUPAC name of 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide (CID 106425113) is 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide.
What is the SMILES notation for 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The canonical SMILES for 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide is C=CCSCCNC(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The InChIKey is FUGWIKGWANZSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-7-17-8-6-15-13(16)12-5-4-11(14)9-10(12)2/h3-5,9H,1,6-8,14H2,2H3,(H,15,16).
What are the key properties of 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide has a molecular weight of 250.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide is sourced from PubChem (CID 106425113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).