1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C14H18ClIN4OS — CID 111817401

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nc(C)c(C)s2)cc1Cl.I
InChIInChI=1S/C14H17ClN4OS.HI/c1-8-9(2)21-13(18-8)7-17-14(16)19-10-4-5-12(20-3)11(15)6-10;/h4-6H,7H2,1-3H3,(H3,16,17,19);1H
InChIKeyWJZHSPPBZVKJKR-UHFFFAOYSA-N
MW452.75 g/mol
LogP3.97
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111817401) has the molecular formula C14H18ClIN4OS and a molecular weight of 452.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111817401
Molecular FormulaC14H18ClIN4OS
Molecular Weight452.75 g/mol
Exact Mass451.99
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nc(C)c(C)s2)cc1Cl.I
InChIInChI=1S/C14H17ClN4OS.HI/c1-8-9(2)21-13(18-8)7-17-14(16)19-10-4-5-12(20-3)11(15)6-10;/h4-6H,7H2,1-3H3,(H3,16,17,19);1H
InChIKeyWJZHSPPBZVKJKR-UHFFFAOYSA-N
XLogP3.97
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111817423
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111806970
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111064333
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111817401) is 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2nc(C)c(C)s2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WJZHSPPBZVKJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS.HI/c1-8-9(2)21-13(18-8)7-17-14(16)19-10-4-5-12(20-3)11(15)6-10;/h4-6H,7H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 452.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111817401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).