2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C21H29N5OS — CID 111897643

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(C)s1
InChIInChI=1S/C21H29N5OS/c1-17-8-9-19(28-17)16-24-21(22-2)23-11-10-20(27)26-14-12-25(13-15-26)18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyGIBMYSCOOSYCAN-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.46
Rot. Bonds6

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111897643) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111897643
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(C)s1
InChIInChI=1S/C21H29N5OS/c1-17-8-9-19(28-17)16-24-21(22-2)23-11-10-20(27)26-14-12-25(13-15-26)18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyGIBMYSCOOSYCAN-UHFFFAOYSA-N
XLogP2.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.46
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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111266609
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111876242
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897305
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257831
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111592692
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111932347
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111339898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111897643) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is GIBMYSCOOSYCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-17-8-9-19(28-17)16-24-21(22-2)23-11-10-20(27)26-14-12-25(13-15-26)18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 399.56 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111897643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).