3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide

C11H15N3O2S — CID 114231695

IUPAC3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCNC(=O)CSc1ccc(C(=O)NC)cc1N
InChIInChI=1S/C11H15N3O2S/c1-13-10(15)6-17-9-4-3-7(5-8(9)12)11(16)14-2/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyUBAGVDJCRGCMCZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.47
Rot. Bonds4

About 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide

3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 114231695) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID114231695
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide
SMILESCNC(=O)CSc1ccc(C(=O)NC)cc1N
InChIInChI=1S/C11H15N3O2S/c1-13-10(15)6-17-9-4-3-7(5-8(9)12)11(16)14-2/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyUBAGVDJCRGCMCZ-UHFFFAOYSA-N
XLogP0.47
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide (CID 114231695) is 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide is CNC(=O)CSc1ccc(C(=O)NC)cc1N.
What is the InChIKey of 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is UBAGVDJCRGCMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-13-10(15)6-17-9-4-3-7(5-8(9)12)11(16)14-2/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide?
3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 253.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 114231695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).