4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide

C17H18N2O2S — CID 94806353

IUPAC4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-21-15-6-4-3-5-14(15)19-17(20)13-9-7-12(8-10-13)11-16(18)22/h3-10H,2,11H2,1H3,(H2,18,22)(H,19,20)
InChIKeyDYBSPINRFSXCIS-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.17
Rot. Bonds6

About 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide

4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide (PubChem CID 94806353) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide
PubChem CID94806353
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-21-15-6-4-3-5-14(15)19-17(20)13-9-7-12(8-10-13)11-16(18)22/h3-10H,2,11H2,1H3,(H2,18,22)(H,19,20)
InChIKeyDYBSPINRFSXCIS-UHFFFAOYSA-N
XLogP3.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 30843274
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4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
N-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
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N-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 1260786
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
N-(2-ethoxyphenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2222263
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
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CID 1237348

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide?
The IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide (CID 94806353) is 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide?
The canonical SMILES for 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide is CCOc1ccccc1NC(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide?
The InChIKey is DYBSPINRFSXCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-21-15-6-4-3-5-14(15)19-17(20)13-9-7-12(8-10-13)11-16(18)22/h3-10H,2,11H2,1H3,(H2,18,22)(H,19,20).
What are the key properties of 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide?
4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide has a molecular weight of 314.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide is sourced from PubChem (CID 94806353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).