N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide

C13H13IN2OS — CID 81090858

IUPACN-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide
SMILESNCc1ccc(CNC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C13H13IN2OS/c14-12-5-11(8-18-12)13(17)16-7-10-3-1-9(6-15)2-4-10/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyBMHKJFCJNGFXOK-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.74
Rot. Bonds4

About N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide (PubChem CID 81090858) has the molecular formula C13H13IN2OS and a molecular weight of 372.23 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide
PubChem CID81090858
Molecular FormulaC13H13IN2OS
Molecular Weight372.23 g/mol
Exact Mass371.98
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide
SMILESNCc1ccc(CNC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C13H13IN2OS/c14-12-5-11(8-18-12)13(17)16-7-10-3-1-9(6-15)2-4-10/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyBMHKJFCJNGFXOK-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-iodothiophene-3-carboxamide
CID 78948423
3-[[(5-iodothiophene-3-carbonyl)amino]methyl]benzoic acid
CID 79685448
5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 78949795
N-[2-(benzylamino)-2-oxoethyl]-5-iodothiophene-3-carboxamide
CID 78948982
N-[(3-chloro-4-fluorophenyl)methyl]-5-iodothiophene-3-carboxamide
CID 78948526
5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide
CID 78948474
5-iodo-N-(pyridazin-3-ylmethyl)thiophene-3-carboxamide
CID 106832300
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
5-iodo-N-(1,3-thiazol-5-ylmethyl)thiophene-3-carboxamide
CID 104579050
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107229542
5-iodo-N-(2-oxopropyl)thiophene-3-carboxamide
CID 79692764
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide (CID 81090858) is N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide is NCc1ccc(CNC(=O)c2csc(I)c2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide?
The InChIKey is BMHKJFCJNGFXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2OS/c14-12-5-11(8-18-12)13(17)16-7-10-3-1-9(6-15)2-4-10/h1-5,8H,6-7,15H2,(H,16,17).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide has a molecular weight of 372.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 81090858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).