1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

C17H25N5S — CID 111534442

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C17H25N5S/c1-5-15-11-19-16(23-15)12-21-17(18-2)20-10-13-6-8-14(9-7-13)22(3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,18,20,21)
InChIKeyXSOJDXYHJVGQCX-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.64
Rot. Bonds6

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111534442) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
PubChem CID111534442
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C17H25N5S/c1-5-15-11-19-16(23-15)12-21-17(18-2)20-10-13-6-8-14(9-7-13)22(3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,18,20,21)
InChIKeyXSOJDXYHJVGQCX-UHFFFAOYSA-N
XLogP2.64
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531809
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111533679
4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111534178
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111535007
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534917
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109403604
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111536062
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (CID 111534442) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is CCc1cnc(CN/C(=N\C)NCc2ccc(N(C)C)cc2)s1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is XSOJDXYHJVGQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-5-15-11-19-16(23-15)12-21-17(18-2)20-10-13-6-8-14(9-7-13)22(3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 331.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111534442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).