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

C10H15N3O3S — CID 112738050

IUPAC2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
SMILESCCC(C)(NCc1ccc([N+](=O)[O-])s1)C(N)=O
InChIInChI=1S/C10H15N3O3S/c1-3-10(2,9(11)14)12-6-7-4-5-8(17-7)13(15)16/h4-5,12H,3,6H2,1-2H3,(H2,11,14)
InChIKeyKSEZAECDFHUYCI-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.40
Rot. Bonds6

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

2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide (PubChem CID 112738050) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
PubChem CID112738050
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
SMILESCCC(C)(NCc1ccc([N+](=O)[O-])s1)C(N)=O
InChIInChI=1S/C10H15N3O3S/c1-3-10(2,9(11)14)12-6-7-4-5-8(17-7)13(15)16/h4-5,12H,3,6H2,1-2H3,(H2,11,14)
InChIKeyKSEZAECDFHUYCI-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

3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 106095988
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
CID 59087953
2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
CID 102610271
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
(5-nitrothiophen-2-yl)methyl carbamimidothioate
CID 97355945
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate
CID 11010217
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714
tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate
CID 114078129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide?
The IUPAC name of 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide (CID 112738050) is 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide.
What is the SMILES notation for 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide?
The canonical SMILES for 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide is CCC(C)(NCc1ccc([N+](=O)[O-])s1)C(N)=O.
What is the InChIKey of 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide?
The InChIKey is KSEZAECDFHUYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-3-10(2,9(11)14)12-6-7-4-5-8(17-7)13(15)16/h4-5,12H,3,6H2,1-2H3,(H2,11,14).
What are the key properties of 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide?
2-methyl-2-[(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 2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide is sourced from PubChem (CID 112738050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).