1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

C15H20ClIN4S2 — CID 111828224

IUPAC1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCSc1nccs1)NCc1cccc(Cl)c1.I
InChIInChI=1S/C15H19ClN4S2.HI/c1-17-14(20-11-12-4-2-5-13(16)10-12)18-6-3-8-21-15-19-7-9-22-15;/h2,4-5,7,9-10H,3,6,8,11H2,1H3,(H2,17,18,20);1H
InChIKeyPCFDBCWSUMFUOR-UHFFFAOYSA-N
MW482.84 g/mol
LogP4.26
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 111828224) has the molecular formula C15H20ClIN4S2 and a molecular weight of 482.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID111828224
Molecular FormulaC15H20ClIN4S2
Molecular Weight482.84 g/mol
Exact Mass481.99
IUPAC Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCSc1nccs1)NCc1cccc(Cl)c1.I
InChIInChI=1S/C15H19ClN4S2.HI/c1-17-14(20-11-12-4-2-5-13(16)10-12)18-6-3-8-21-15-19-7-9-22-15;/h2,4-5,7,9-10H,3,6,8,11H2,1H3,(H2,17,18,20);1H
InChIKeyPCFDBCWSUMFUOR-UHFFFAOYSA-N
XLogP4.26
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.84
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828225
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111829919
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111832018
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832527
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828916
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195
1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772853
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111792981
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (CID 111828224) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is C/N=C(\NCCCSc1nccs1)NCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is PCFDBCWSUMFUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S2.HI/c1-17-14(20-11-12-4-2-5-13(16)10-12)18-6-3-8-21-15-19-7-9-22-15;/h2,4-5,7,9-10H,3,6,8,11H2,1H3,(H2,17,18,20);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 482.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111828224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).