2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C15H29IN6S — CID 119154497

IUPAC2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCSCC1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C15H28N6S.HI/c1-12-14(13(2)20(4)19-12)11-18-15(16-3)17-5-6-21-7-9-22-10-8-21;/h5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBIBONSGXYIWWAD-UHFFFAOYSA-N
MW452.41 g/mol
LogP1.37
Rot. Bonds5

About 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119154497) has the molecular formula C15H29IN6S and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID119154497
Molecular FormulaC15H29IN6S
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCSCC1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C15H28N6S.HI/c1-12-14(13(2)20(4)19-12)11-18-15(16-3)17-5-6-21-7-9-22-10-8-21;/h5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBIBONSGXYIWWAD-UHFFFAOYSA-N
XLogP1.37
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide 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

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952264
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119159066
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951166
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950610
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951710
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951738
1-[4-(diethylamino)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950729
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 119154497) is 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCSCC1)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BIBONSGXYIWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6S.HI/c1-12-14(13(2)20(4)19-12)11-18-15(16-3)17-5-6-21-7-9-22-10-8-21;/h5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119154497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).