2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide

C11H9BrIN3OS — CID 113266598

IUPAC2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(I)c(Br)c2)cs1
InChIInChI=1S/C11H9BrIN3OS/c12-7-3-6(1-2-8(7)13)15-11(17)9-5-18-10(4-14)16-9/h1-3,5H,4,14H2,(H,15,17)
InChIKeyMQPMCSCYINMVEQ-UHFFFAOYSA-N
MW438.09 g/mol
LogP3.22
Rot. Bonds3

About 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 113266598) has the molecular formula C11H9BrIN3OS and a molecular weight of 438.09 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
PubChem CID113266598
Molecular FormulaC11H9BrIN3OS
Molecular Weight438.09 g/mol
Exact Mass436.87
IUPAC Name2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(I)c(Br)c2)cs1
InChIInChI=1S/C11H9BrIN3OS/c12-7-3-6(1-2-8(7)13)15-11(17)9-5-18-10(4-14)16-9/h1-3,5H,4,14H2,(H,15,17)
InChIKeyMQPMCSCYINMVEQ-UHFFFAOYSA-N
XLogP3.22
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.09
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
2-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 107574146
4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 66378065
N-(5-acetamido-2-methylphenyl)-2-(aminomethyl)-1,3-thiazole-4-carboxamide
CID 66376845
2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 81494297
2-(aminomethyl)-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 66378461
2-(aminomethyl)-N-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66377615
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
CID 114259758
2-(aminomethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119679447
2-(aminomethyl)-N-(4-bromo-2,6-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66377996
2-(aminomethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66377436
2-(aminomethyl)-N-[4-(propylsulfonylamino)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119754236

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide (CID 113266598) is 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2ccc(I)c(Br)c2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MQPMCSCYINMVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrIN3OS/c12-7-3-6(1-2-8(7)13)15-11(17)9-5-18-10(4-14)16-9/h1-3,5H,4,14H2,(H,15,17).
What are the key properties of 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 438.09 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 113266598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).