1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C17H25IN4OS — CID 111607082

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccccc2)cs1)NCC(C)(C)OC.I
InChIInChI=1S/C17H24N4OS.HI/c1-17(2,22-4)12-20-16(18-3)19-10-15-21-14(11-23-15)13-8-6-5-7-9-13;/h5-9,11H,10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeySHDTUWUDHCBHQQ-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.52
Rot. Bonds6

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111607082) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111607082
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccccc2)cs1)NCC(C)(C)OC.I
InChIInChI=1S/C17H24N4OS.HI/c1-17(2,22-4)12-20-16(18-3)19-10-15-21-14(11-23-15)13-8-6-5-7-9-13;/h5-9,11H,10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeySHDTUWUDHCBHQQ-UHFFFAOYSA-N
XLogP3.52
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.52
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

4-(4-Phenyl-1,3-thiazol-2-yl)morpholine
CID 727584
N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223618
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3223616
4-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3223617
N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 3223632
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3223633
N-(oxolan-2-ylmethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 3223637
N-[2-(4-Phenyl-1,3-thiazol-2-YL)ethyl]morpholine-4-carboxamide
CID 121503254
FR-145715
CID 9906280
N-pentyl-4-phenyl-1,3-thiazol-2-amine
CID 2560470
4-Morpholinepropanamine, N-(4-phenyl-2-thiazolyl)-, dihydrochloride
CID 3088631
4-Morpholineethanamine, N-(4-phenyl-2-thiazolyl)-, dihydrochloride
CID 3088646

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111607082) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccccc2)cs1)NCC(C)(C)OC.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SHDTUWUDHCBHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c1-17(2,22-4)12-20-16(18-3)19-10-15-21-14(11-23-15)13-8-6-5-7-9-13;/h5-9,11H,10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111607082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).