N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

C19H22I2N2S — CID 127037228

IUPACN-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CI)S1.I
InChIInChI=1S/C19H21IN2S.HI/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
InChIKeySPXZWCGLRJBURD-UHFFFAOYSA-N
MW564.27 g/mol
LogP5.77
Rot. Bonds5

About N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127037228) has the molecular formula C19H22I2N2S and a molecular weight of 564.27 g/mol. Its IUPAC name is N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127037228
Molecular FormulaC19H22I2N2S
Molecular Weight564.27 g/mol
Exact Mass563.96
IUPAC NameN-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CI)S1.I
InChIInChI=1S/C19H21IN2S.HI/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
InChIKeySPXZWCGLRJBURD-UHFFFAOYSA-N
XLogP5.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.27
LogP ≤ 55.77
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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Related Compounds

5-methyl-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2997387
N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127035295
methyl 4-benzhydryl-N-cyanotetrahydro-1(2H)-pyrazinecarbimidothioate
CID 1482470
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127036470
(6R)-6-(2-methylpropyl)-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 132578542
(9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969023
(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969024
3-(Methylethyl)-4-phenyl-2-(phenylazamethylene)-1,3-thiazoline
CID 716478
3-Isopropyl-2-isopropylamino-4-phenylthiazolium chloride
CID 203301
Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
CID 203314

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127037228) is N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CI)S1.I.
What is the InChIKey of N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is SPXZWCGLRJBURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2S.HI/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H.
What are the key properties of N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 564.27 g/mol, XLogP of 5.77, 5 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-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127037228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).