N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide

C12H19N3O3S — CID 112689884

IUPACN-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)14-10(16)4-5-13-7-9-6-11(15(17)18)19-8-9/h6,8,13H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyVNIDNMTWFMHTQR-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.05
Rot. Bonds6

About N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide

N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide (PubChem CID 112689884) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
PubChem CID112689884
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)14-10(16)4-5-13-7-9-6-11(15(17)18)19-8-9/h6,8,13H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyVNIDNMTWFMHTQR-UHFFFAOYSA-N
XLogP2.05
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide (CID 112689884) is N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide is CC(C)(C)NC(=O)CCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The InChIKey is VNIDNMTWFMHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)14-10(16)4-5-13-7-9-6-11(15(17)18)19-8-9/h6,8,13H,4-5,7H2,1-3H3,(H,14,16).
What are the key properties of N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide has a molecular weight of 285.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide is sourced from PubChem (CID 112689884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).