3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide

C10H15N3O3S — CID 106095988

IUPAC3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
SMILESCC(C)(CC(N)=O)NCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H15N3O3S/c1-10(2,5-8(11)14)12-6-7-3-4-9(17-7)13(15)16/h3-4,12H,5-6H2,1-2H3,(H2,11,14)
InChIKeyCVFCAXIOOITQDZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.40
Rot. Bonds6

About 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide

3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide (PubChem CID 106095988) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
PubChem CID106095988
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
SMILESCC(C)(CC(N)=O)NCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H15N3O3S/c1-10(2,5-8(11)14)12-6-7-3-4-9(17-7)13(15)16/h3-4,12H,5-6H2,1-2H3,(H2,11,14)
InChIKeyCVFCAXIOOITQDZ-UHFFFAOYSA-N
XLogP1.40
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.40
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-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 112738050
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
3-methyl-3-(1,3-thiazol-5-ylmethylamino)butanamide
CID 106096039
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
CID 59087953
2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide?
The IUPAC name of 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide (CID 106095988) is 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide.
What is the SMILES notation for 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide?
The canonical SMILES for 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide is CC(C)(CC(N)=O)NCc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide?
The InChIKey is CVFCAXIOOITQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-10(2,5-8(11)14)12-6-7-3-4-9(17-7)13(15)16/h3-4,12H,5-6H2,1-2H3,(H2,11,14).
What are the key properties of 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide?
3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide has a molecular weight of 257.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide is sourced from PubChem (CID 106095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).