1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C20H30IN5S — CID 111910982

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-20(2,3)18-23-16(14-26-18)12-22-19(21-4)24-15-10-11-25(13-15)17-8-6-5-7-9-17;/h5-9,14-15H,10-13H2,1-4H3,(H2,21,22,24);1H
InChIKeyWPROGIDPUXAVAH-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.00
Rot. Bonds4

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910982) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910982
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-20(2,3)18-23-16(14-26-18)12-22-19(21-4)24-15-10-11-25(13-15)17-8-6-5-7-9-17;/h5-9,14-15H,10-13H2,1-4H3,(H2,21,22,24);1H
InChIKeyWPROGIDPUXAVAH-UHFFFAOYSA-N
XLogP4.00
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111910994
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910000
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910568
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908950
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909667
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910982) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1csc(C(C)(C)C)n1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is WPROGIDPUXAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-20(2,3)18-23-16(14-26-18)12-22-19(21-4)24-15-10-11-25(13-15)17-8-6-5-7-9-17;/h5-9,14-15H,10-13H2,1-4H3,(H2,21,22,24);1H.
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).