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

C17H23ClN4S — CID 111175049

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN4S/c1-17(2,3)15-22-13(11-23-15)10-21-16(19-4)20-9-12-7-5-6-8-14(12)18/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21)
InChIKeyDTXFDNXWZVDBRL-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.96
Rot. Bonds4

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

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111175049) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111175049
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN4S/c1-17(2,3)15-22-13(11-23-15)10-21-16(19-4)20-9-12-7-5-6-8-14(12)18/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21)
InChIKeyDTXFDNXWZVDBRL-UHFFFAOYSA-N
XLogP3.96
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360189
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850584
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111175145
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111890219
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957992
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
CID 111161619
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111761765
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682454
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170599
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590933

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine (CID 111175049) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1csc(C(C)(C)C)n1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is DTXFDNXWZVDBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-17(2,3)15-22-13(11-23-15)10-21-16(19-4)20-9-12-7-5-6-8-14(12)18/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 350.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111175049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).