2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide

C10H13N3O3S — CID 114231396

IUPAC2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
SMILESCNc1ccc([N+](=O)[O-])cc1CSCC(N)=O
InChIInChI=1S/C10H13N3O3S/c1-12-9-3-2-8(13(15)16)4-7(9)5-17-6-10(11)14/h2-4,12H,5-6H2,1H3,(H2,11,14)
InChIKeyMEZIDLHEVHGKIV-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.36
Rot. Bonds6

About 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide

2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide (PubChem CID 114231396) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
PubChem CID114231396
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
SMILESCNc1ccc([N+](=O)[O-])cc1CSCC(N)=O
InChIInChI=1S/C10H13N3O3S/c1-12-9-3-2-8(13(15)16)4-7(9)5-17-6-10(11)14/h2-4,12H,5-6H2,1H3,(H2,11,14)
InChIKeyMEZIDLHEVHGKIV-UHFFFAOYSA-N
XLogP1.36
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.36
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

methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114234608
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]ethanol
CID 62252511
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline
CID 62188201
2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
CID 62189840
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
5,5-dimethyl-3-[[2-(methylamino)-5-nitrophenyl]methyl]imidazolidine-2,4-dione
CID 62208513
2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
CID 62190026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide?
The IUPAC name of 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide (CID 114231396) is 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide.
What is the SMILES notation for 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide?
The canonical SMILES for 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide is CNc1ccc([N+](=O)[O-])cc1CSCC(N)=O.
What is the InChIKey of 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide?
The InChIKey is MEZIDLHEVHGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-12-9-3-2-8(13(15)16)4-7(9)5-17-6-10(11)14/h2-4,12H,5-6H2,1H3,(H2,11,14).
What are the key properties of 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide?
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide has a molecular weight of 255.30 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 114231396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).