N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide

C15H17IN2OS — CID 79685730

IUPACN-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide
SMILESCCCN(Cc1ccccc1N)C(=O)c1csc(I)c1
InChIInChI=1S/C15H17IN2OS/c1-2-7-18(9-11-5-3-4-6-13(11)17)15(19)12-8-14(16)20-10-12/h3-6,8,10H,2,7,9,17H2,1H3
InChIKeyBEXLAKWLANTQLO-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.99
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide

N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide (PubChem CID 79685730) has the molecular formula C15H17IN2OS and a molecular weight of 400.29 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide
PubChem CID79685730
Molecular FormulaC15H17IN2OS
Molecular Weight400.29 g/mol
Exact Mass400.01
IUPAC NameN-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide
SMILESCCCN(Cc1ccccc1N)C(=O)c1csc(I)c1
InChIInChI=1S/C15H17IN2OS/c1-2-7-18(9-11-5-3-4-6-13(11)17)15(19)12-8-14(16)20-10-12/h3-6,8,10H,2,7,9,17H2,1H3
InChIKeyBEXLAKWLANTQLO-UHFFFAOYSA-N
XLogP3.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-N,N-dipropylthiophene-3-carboxamide
CID 78948915
N-[(2-aminophenyl)methyl]-2-iodo-N-propylbenzamide
CID 43459852
N-[(2-aminophenyl)methyl]-2,5-dibromo-N-propylthiophene-3-carboxamide
CID 107959325
N-(2-aminoethyl)-N-benzyl-5-iodothiophene-3-carboxamide
CID 104859489
5-iodo-N-propyl-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 78948563
N-ethyl-5-iodo-N-(2-phenylethyl)thiophene-3-carboxamide
CID 78948452
N-[(2-aminophenyl)methyl]-5-chloro-N-propylfuran-2-carboxamide
CID 106683116
5-iodo-N-(piperidin-2-ylmethyl)-N-propylthiophene-3-carboxamide
CID 106625541
N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide
CID 107516856
N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948475
N-[(2-aminophenyl)methyl]-N-propylcyclopentanecarboxamide
CID 43459851
5-iodo-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 78949460

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide (CID 79685730) is N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide is CCCN(Cc1ccccc1N)C(=O)c1csc(I)c1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide?
The InChIKey is BEXLAKWLANTQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2OS/c1-2-7-18(9-11-5-3-4-6-13(11)17)15(19)12-8-14(16)20-10-12/h3-6,8,10H,2,7,9,17H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide?
N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide has a molecular weight of 400.29 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide is sourced from PubChem (CID 79685730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).