1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine

C17H24N4S — CID 111342461

IUPAC1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC(C)c1ccccc1
InChIInChI=1S/C17H24N4S/c1-4-18-17(21-12-16-11-19-14(3)22-16)20-10-13(2)15-8-6-5-7-9-15/h5-9,11,13H,4,10,12H2,1-3H3,(H2,18,20,21)
InChIKeyKUNPYYAGGUPSDA-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.31
Rot. Bonds6

About 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine

1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine (PubChem CID 111342461) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine
PubChem CID111342461
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC(C)c1ccccc1
InChIInChI=1S/C17H24N4S/c1-4-18-17(21-12-16-11-19-14(3)22-16)20-10-13(2)15-8-6-5-7-9-15/h5-9,11,13H,4,10,12H2,1-3H3,(H2,18,20,21)
InChIKeyKUNPYYAGGUPSDA-UHFFFAOYSA-N
XLogP3.31
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.31
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-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
1-ethyl-3-(2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111890797
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111788533
1-ethyl-3-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110977063
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111680445
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111712697
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111346723
1-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111151239
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111342357

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine (CID 111342461) is 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine is CCN/C(=N\Cc1cnc(C)s1)NCC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine?
The InChIKey is KUNPYYAGGUPSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-4-18-17(21-12-16-11-19-14(3)22-16)20-10-13(2)15-8-6-5-7-9-15/h5-9,11,13H,4,10,12H2,1-3H3,(H2,18,20,21).
What are the key properties of 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine?
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine has a molecular weight of 316.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111342461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).