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

C16H18I2N2OS — CID 127037393

IUPACN-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESI.ICC1CN=C(N(Cc2ccccc2)Cc2ccco2)S1
InChIInChI=1S/C16H17IN2OS.HI/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13;/h1-8,15H,9-12H2;1H
InChIKeyGIEYUBQDRHVEIP-UHFFFAOYSA-N
MW540.21 g/mol
LogP4.81
Rot. Bonds5

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

N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127037393) has the molecular formula C16H18I2N2OS and a molecular weight of 540.21 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127037393
Molecular FormulaC16H18I2N2OS
Molecular Weight540.21 g/mol
Exact Mass539.92
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESI.ICC1CN=C(N(Cc2ccccc2)Cc2ccco2)S1
InChIInChI=1S/C16H17IN2OS.HI/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13;/h1-8,15H,9-12H2;1H
InChIKeyGIEYUBQDRHVEIP-UHFFFAOYSA-N
XLogP4.81
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.21
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(E)-benzylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 6865395
N-(3,5-dimethyl-4-phenyl-1,3-thiazol-2(3H)-ylidene)-2-furamide
CID 838627
(2-((3-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(furan-2-yl)methanone
CID 3646578
(2-((2-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(furan-2-yl)methanone
CID 4088356
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4349595
Furan-2-yl-[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4687568
3-Furan-2-ylmethyl-5-methyl-2-[(1-phenyl-propylidene)-hydrazono]-thiazolidin-4-one
CID 6160635
Furan-2-carboxylic acid [3-(2-oxo-2-phenyl-ethyl)-3H-thiazol-(2Z)-ylidene]-amide
CID 646097
CID 656370
CID 656370
(Z)-N-(3-(furan-2-ylmethyl)-4-methylthiazol-2(3H)-ylidene)benzamide
CID 741668
6-amino-2-(benzylthio)-1-(2-furylmethyl)-4(1H)-pyrimidinone
CID 1258891
2-{[1-ethyl-4-(4-fluorobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-furylmethyl)acetamide
CID 1820041

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127037393) is N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is I.ICC1CN=C(N(Cc2ccccc2)Cc2ccco2)S1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is GIEYUBQDRHVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2OS.HI/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13;/h1-8,15H,9-12H2;1H.
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 540.21 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127037393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).