N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide

C10H13N3O3S — CID 114232329

IUPACN-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
SMILESCNC(=O)CSc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O3S/c1-11-7-3-8(13(15)16)5-9(4-7)17-6-10(14)12-2/h3-5,11H,6H2,1-2H3,(H,12,14)
InChIKeyTUVIOYRFWCYOAM-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.47
Rot. Bonds5

About N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide

N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide (PubChem CID 114232329) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
PubChem CID114232329
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC NameN-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
SMILESCNC(=O)CSc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O3S/c1-11-7-3-8(13(15)16)5-9(4-7)17-6-10(14)12-2/h3-5,11H,6H2,1-2H3,(H,12,14)
InChIKeyTUVIOYRFWCYOAM-UHFFFAOYSA-N
XLogP1.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
CID 80890196
methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
CID 80922757
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
CID 4548359
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide?
The IUPAC name of N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide (CID 114232329) is N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide.
What is the SMILES notation for N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide?
The canonical SMILES for N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide is CNC(=O)CSc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide?
The InChIKey is TUVIOYRFWCYOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-11-7-3-8(13(15)16)5-9(4-7)17-6-10(14)12-2/h3-5,11H,6H2,1-2H3,(H,12,14).
What are the key properties of N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide?
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide has a molecular weight of 255.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide is sourced from PubChem (CID 114232329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).