4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide

C12H17N3O2S — CID 60666348

IUPAC4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide
SMILESCSCCNC(=O)CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O2S/c1-18-7-6-14-11(16)8-15-12(17)9-2-4-10(13)5-3-9/h2-5H,6-8,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyOARNYWHHOFNMRH-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.48
Rot. Bonds6

About 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide

4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide (PubChem CID 60666348) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide
PubChem CID60666348
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide
SMILESCSCCNC(=O)CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O2S/c1-18-7-6-14-11(16)8-15-12(17)9-2-4-10(13)5-3-9/h2-5H,6-8,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyOARNYWHHOFNMRH-UHFFFAOYSA-N
XLogP0.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-amino-N-[2-(cyanoamino)-2-oxoethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide (CID 60666348) is 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide is CSCCNC(=O)CNC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide?
The InChIKey is OARNYWHHOFNMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18-7-6-14-11(16)8-15-12(17)9-2-4-10(13)5-3-9/h2-5H,6-8,13H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide?
4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide has a molecular weight of 267.35 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2-methylsulfanylethylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 60666348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).