3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide

C17H18N2OS — CID 61102392

IUPAC3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1cccc(N)c1C
InChIInChI=1S/C17H18N2OS/c1-3-11-21-16-10-5-4-9-15(16)19-17(20)13-7-6-8-14(18)12(13)2/h3-10H,1,11,18H2,2H3,(H,19,20)
InChIKeyOQDVYECQSLMHSP-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.11
Rot. Bonds5

About 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide

3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide (PubChem CID 61102392) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
PubChem CID61102392
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1cccc(N)c1C
InChIInChI=1S/C17H18N2OS/c1-3-11-21-16-10-5-4-9-15(16)19-17(20)13-7-6-8-14(18)12(13)2/h3-10H,1,11,18H2,2H3,(H,19,20)
InChIKeyOQDVYECQSLMHSP-UHFFFAOYSA-N
XLogP4.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 115930203
3-amino-2-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 61117271
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
3-amino-N-[2-[(2S)-butan-2-yl]phenyl]-2-methylbenzamide
CID 97030400
3-amino-N-(2-butan-2-ylphenyl)-2-methylbenzamide
CID 83775668
N-(2-fluorophenyl)-2-prop-2-enylsulfanylbenzamide
CID 6472262
4-amino-N-(2-prop-2-enylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 63103213
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
4-amino-1-ethyl-N-(2-prop-2-enylsulfanylphenyl)pyrazole-5-carboxamide
CID 65357588
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
3-amino-2-methyl-N-prop-2-enylbenzamide
CID 28723067

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The IUPAC name of 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide (CID 61102392) is 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide.
What is the SMILES notation for 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The canonical SMILES for 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide is C=CCSc1ccccc1NC(=O)c1cccc(N)c1C.
What is the InChIKey of 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The InChIKey is OQDVYECQSLMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-11-21-16-10-5-4-9-15(16)19-17(20)13-7-6-8-14(18)12(13)2/h3-10H,1,11,18H2,2H3,(H,19,20).
What are the key properties of 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide has a molecular weight of 298.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide is sourced from PubChem (CID 61102392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).