3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide

C17H18N2OS — CID 82179523

IUPAC3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(CC(N)=S)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-2-12-6-8-15(9-7-12)19-17(20)14-5-3-4-13(10-14)11-16(18)21/h3-10H,2,11H2,1H3,(H2,18,21)(H,19,20)
InChIKeyYPOUBOHDMLUJPU-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.33
Rot. Bonds5

About 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide

3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide (PubChem CID 82179523) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide.

Molecular Properties

Compound Name3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
PubChem CID82179523
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(CC(N)=S)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-2-12-6-8-15(9-7-12)19-17(20)14-5-3-4-13(10-14)11-16(18)21/h3-10H,2,11H2,1H3,(H2,18,21)(H,19,20)
InChIKeyYPOUBOHDMLUJPU-UHFFFAOYSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 94806381
3-(2-amino-2-sulfanylideneethyl)-N-(3-chlorophenyl)benzamide
CID 82179528
N-(4-ethylphenyl)benzamide
CID 774063
3-N-tert-butyl-1-N-(4-ethylphenyl)benzene-1,3-dicarboxamide
CID 109056003
3-N-(4-ethylphenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050379
3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide
CID 94806379
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-(3-fluorophenyl)acetamide
CID 62303729
4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-methylpyridine-4-carboxamide
CID 106753009
3-N-butan-2-yl-1-N-(4-ethylphenyl)benzene-1,3-dicarboxamide
CID 109051525

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide?
The IUPAC name of 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide (CID 82179523) is 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide.
What is the SMILES notation for 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide?
The canonical SMILES for 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide is CCc1ccc(NC(=O)c2cccc(CC(N)=S)c2)cc1.
What is the InChIKey of 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide?
The InChIKey is YPOUBOHDMLUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-12-6-8-15(9-7-12)19-17(20)14-5-3-4-13(10-14)11-16(18)21/h3-10H,2,11H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide?
3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide has a molecular weight of 298.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide is sourced from PubChem (CID 82179523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).