4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide

C17H18N2O2S — CID 94805308

IUPAC4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C17H18N2O2S/c1-21-15-5-3-2-4-14(15)11-19-17(20)13-8-6-12(7-9-13)10-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)(H,19,20)
InChIKeyZDKALJSTBQHGBG-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.45
Rot. Bonds6

About 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide

4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 94805308) 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-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID94805308
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C17H18N2O2S/c1-21-15-5-3-2-4-14(15)11-19-17(20)13-8-6-12(7-9-13)10-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)(H,19,20)
InChIKeyZDKALJSTBQHGBG-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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-hydrazinyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 62236486
4-tert-butyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 795553
N'-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 43316152
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 17018061
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
4-(4-acetylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109046451
4-N-(2-chlorophenyl)-1-N-[(2-methoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 109047395
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
N-[(2-methoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762648
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide (CID 94805308) is 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide?
The InChIKey is ZDKALJSTBQHGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-21-15-5-3-2-4-14(15)11-19-17(20)13-8-6-12(7-9-13)10-16(18)22/h2-9H,10-11H2,1H3,(H2,18,22)(H,19,20).
What are the key properties of 4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide?
4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 314.41 g/mol, XLogP of 2.45, 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-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 94805308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).