N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

C21H26I2N2S — CID 127036470

IUPACN-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIInChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
InChIKeyXUBSZFKBGGTKJG-UHFFFAOYSA-N
MW592.33 g/mol
LogP6.34
Rot. Bonds6

About N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127036470) has the molecular formula C21H26I2N2S and a molecular weight of 592.33 g/mol. Its IUPAC name is N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127036470
Molecular FormulaC21H26I2N2S
Molecular Weight592.33 g/mol
Exact Mass591.99
IUPAC NameN-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIInChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
InChIKeyXUBSZFKBGGTKJG-UHFFFAOYSA-N
XLogP6.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.33
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127036470) is N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I.
What is the InChIKey of N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is XUBSZFKBGGTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H.
What are the key properties of N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 592.33 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127036470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).