1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C17H23ClN4S — CID 111174861

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN4S/c1-13-12-23-16(22-13)9-5-6-10-20-17(19-2)21-11-14-7-3-4-8-15(14)18/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyCVNLYQHLBLNCEJ-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.79
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111174861) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111174861
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN4S/c1-13-12-23-16(22-13)9-5-6-10-20-17(19-2)21-11-14-7-3-4-8-15(14)18/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyCVNLYQHLBLNCEJ-UHFFFAOYSA-N
XLogP3.79
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111251714
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111535394
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111203025

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111174861) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is C/N=C(\NCCCCc1nc(C)cs1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is CVNLYQHLBLNCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-13-12-23-16(22-13)9-5-6-10-20-17(19-2)21-11-14-7-3-4-8-15(14)18/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 350.92 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111174861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).