2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide

C17H18N2OS — CID 670647

IUPAC2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide
SMILESCc1cc(C)cc(NC(=O)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H18N2OS/c1-12-8-13(2)10-15(9-12)19-16(20)17(21)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDWTXTHXWMBFBKI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.36
Rot. Bonds3

About 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide

2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide (PubChem CID 670647) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide
PubChem CID670647
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide
SMILESCc1cc(C)cc(NC(=O)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H18N2OS/c1-12-8-13(2)10-15(9-12)19-16(20)17(21)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDWTXTHXWMBFBKI-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-dimethylphenyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide (CID 670647) is 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide is Cc1cc(C)cc(NC(=O)C(=S)NCc2ccccc2)c1.
What is the InChIKey of 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide?
The InChIKey is DWTXTHXWMBFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-8-13(2)10-15(9-12)19-16(20)17(21)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide?
2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide has a molecular weight of 298.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(3,5-dimethylphenyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).