N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide

C9H13N3O3S — CID 120827836

IUPACN-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
SMILESCNC(C)CNC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O3S/c1-6(10-2)4-11-9(13)7-3-8(12(14)15)16-5-7/h3,5-6,10H,4H2,1-2H3,(H,11,13)
InChIKeyAUCREJTVCCVWHM-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.99
Rot. Bonds5

About N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide

N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide (PubChem CID 120827836) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
PubChem CID120827836
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
SMILESCNC(C)CNC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O3S/c1-6(10-2)4-11-9(13)7-3-8(12(14)15)16-5-7/h3,5-6,10H,4H2,1-2H3,(H,11,13)
InChIKeyAUCREJTVCCVWHM-UHFFFAOYSA-N
XLogP0.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.99
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

5-iodo-N-[2-(methylamino)propyl]thiophene-3-carboxamide;hydrochloride
CID 120829270
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
5-nitro-N-[(2R)-2-(2-oxopiperidin-1-yl)propyl]thiophene-3-carboxamide
CID 99802239
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252
N-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
5-nitro-N-[(2,4,5-trimethoxyphenyl)methyl]thiophene-3-carboxamide
CID 46486897
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 46488694
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide (CID 120827836) is N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide is CNC(C)CNC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is AUCREJTVCCVWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-6(10-2)4-11-9(13)7-3-8(12(14)15)16-5-7/h3,5-6,10H,4H2,1-2H3,(H,11,13).
What are the key properties of N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide?
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 243.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 120827836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).