2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide

C18H20N2O2S — CID 2976298

IUPAC2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide
SMILESCOc1cc(C)c(NC(=O)C(=S)NCc2ccccc2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-12-10-16(22-3)13(2)9-15(12)20-17(21)18(23)19-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyNLXXGARUUWIYJW-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.37
Rot. Bonds4

About 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide

2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide (PubChem CID 2976298) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide
PubChem CID2976298
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide
SMILESCOc1cc(C)c(NC(=O)C(=S)NCc2ccccc2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-12-10-16(22-3)13(2)9-15(12)20-17(21)18(23)19-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyNLXXGARUUWIYJW-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide (CID 2976298) is 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide is COc1cc(C)c(NC(=O)C(=S)NCc2ccccc2)cc1C.
What is the InChIKey of 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide?
The InChIKey is NLXXGARUUWIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-10-16(22-3)13(2)9-15(12)20-17(21)18(23)19-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide?
2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide has a molecular weight of 328.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(4-methoxy-2,5-dimethylphenyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 2976298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).