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

C17H31N5S — CID 111534806

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCc1cnc(CN/C(=N/C)NCC(C(C)C)N2CCCC2)s1
InChIInChI=1S/C17H31N5S/c1-5-14-10-19-16(23-14)12-21-17(18-4)20-11-15(13(2)3)22-8-6-7-9-22/h10,13,15H,5-9,11-12H2,1-4H3,(H2,18,20,21)
InChIKeyJTUCTFBBULSXIH-UHFFFAOYSA-N
MW337.54 g/mol
LogP2.49
Rot. Bonds7

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111534806) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111534806
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCc1cnc(CN/C(=N/C)NCC(C(C)C)N2CCCC2)s1
InChIInChI=1S/C17H31N5S/c1-5-14-10-19-16(23-14)12-21-17(18-4)20-11-15(13(2)3)22-8-6-7-9-22/h10,13,15H,5-9,11-12H2,1-4H3,(H2,18,20,21)
InChIKeyJTUCTFBBULSXIH-UHFFFAOYSA-N
XLogP2.49
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534462
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119139825
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111515364
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-cyclopentyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111495651
1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 54883565
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111533966
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111514277
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535843

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (CID 111534806) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is CCc1cnc(CN/C(=N/C)NCC(C(C)C)N2CCCC2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is JTUCTFBBULSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-5-14-10-19-16(23-14)12-21-17(18-4)20-11-15(13(2)3)22-8-6-7-9-22/h10,13,15H,5-9,11-12H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 337.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111534806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).