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

C22H28I2N2S — CID 127035295

IUPACN-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIInChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
InChIKeyNGXBGIBCRPYJFJ-UHFFFAOYSA-N
MW606.36 g/mol
LogP6.51
Rot. Bonds5

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

N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127035295) has the molecular formula C22H28I2N2S and a molecular weight of 606.36 g/mol. Its IUPAC name is N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127035295
Molecular FormulaC22H28I2N2S
Molecular Weight606.36 g/mol
Exact Mass606.01
IUPAC NameN-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIInChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
InChIKeyNGXBGIBCRPYJFJ-UHFFFAOYSA-N
XLogP6.51
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.36
LogP ≤ 56.51
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-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127035295) is N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I.
What is the InChIKey of N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is NGXBGIBCRPYJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H.
What are the key properties of N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 606.36 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127035295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).