N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

C17H18ClI2N3S — CID 127037371

IUPACN-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESClc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I
InChIInChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
InChIKeyQKZJBPUGVMCHRK-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.26
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127037371) has the molecular formula C17H18ClI2N3S and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127037371
Molecular FormulaC17H18ClI2N3S
Molecular Weight585.68 g/mol
Exact Mass584.90
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESClc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I
InChIInChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
InChIKeyQKZJBPUGVMCHRK-UHFFFAOYSA-N
XLogP5.26
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.26
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

(3-((6-Chloropyridin-3-yl)methyl)-1,3-thiazolidin-2-ylidene)cyanamide
CID 115224
3-[(6-Chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-imine
CID 9859386
3-(6-Chloro-pyridin-3-ylmethyl)-3H-thiazol-2-ylideneamine
CID 10130752
Thiacloprid Olefin
CID 14279657
2-(2-chlorophenyl)-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
CID 1232925
3-Pyridinemethanamine, N-(2,4-dichlorophenyl)-N-(4,5-dihydro-2-thiazolyl)-
CID 163582
3-Pyridinemethanamine, N-(4-chlorophenyl)-N-(4,5-dihydro-2-thiazolyl)-
CID 163583
5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127037229
(Z)-4-(4-chlorophenyl)-3-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 137634074
(Z)-4-(3,4-dichlorophenyl)-3-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 137641251
(Z)-4-(4-chlorophenyl)-3-phenyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 137642518
methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate
CID 14858775

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127037371) is N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is QKZJBPUGVMCHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 585.68 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127037371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).