N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide

C11H15N3O3S — CID 114231924

IUPACN-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide
SMILESCNC(=O)CSCc1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C11H15N3O3S/c1-12-9-5-8(3-4-10(9)14(16)17)6-18-7-11(15)13-2/h3-5,12H,6-7H2,1-2H3,(H,13,15)
InChIKeyXWAIWZWWRKQUBM-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.62
Rot. Bonds6

About N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide

N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide (PubChem CID 114231924) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide
PubChem CID114231924
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC NameN-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide
SMILESCNC(=O)CSCc1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C11H15N3O3S/c1-12-9-5-8(3-4-10(9)14(16)17)6-18-7-11(15)13-2/h3-5,12H,6-7H2,1-2H3,(H,13,15)
InChIKeyXWAIWZWWRKQUBM-UHFFFAOYSA-N
XLogP1.62
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.62
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

2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methylacetamide
CID 83518674
2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 99831895
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
CID 80583184
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline
CID 82806463
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
CID 54436252
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide?
The IUPAC name of N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide (CID 114231924) is N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide is CNC(=O)CSCc1ccc([N+](=O)[O-])c(NC)c1.
What is the InChIKey of N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide?
The InChIKey is XWAIWZWWRKQUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-12-9-5-8(3-4-10(9)14(16)17)6-18-7-11(15)13-2/h3-5,12H,6-7H2,1-2H3,(H,13,15).
What are the key properties of N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide?
N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide has a molecular weight of 269.33 g/mol, XLogP of 1.62, 6 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)-4-nitrophenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 114231924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).