1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C13H26IN5S — CID 111522662

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)s1)NCC(C)(C)N(C)C.I
InChIInChI=1S/C13H25N5S.HI/c1-10-7-15-11(19-10)8-16-12(14-4)17-9-13(2,3)18(5)6;/h7H,8-9H2,1-6H3,(H2,14,16,17);1H
InChIKeyMKCCOJDBEFIKMW-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.07
Rot. Bonds5

About 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522662) has the molecular formula C13H26IN5S and a molecular weight of 411.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111522662
Molecular FormulaC13H26IN5S
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)s1)NCC(C)(C)N(C)C.I
InChIInChI=1S/C13H25N5S.HI/c1-10-7-15-11(19-10)8-16-12(14-4)17-9-13(2,3)18(5)6;/h7H,8-9H2,1-6H3,(H2,14,16,17);1H
InChIKeyMKCCOJDBEFIKMW-UHFFFAOYSA-N
XLogP2.07
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.07
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

1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522663
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515544
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898538
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524021
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524740
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893338
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523323
2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512327

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522662) is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ncc(C)s1)NCC(C)(C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MKCCOJDBEFIKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S.HI/c1-10-7-15-11(19-10)8-16-12(14-4)17-9-13(2,3)18(5)6;/h7H,8-9H2,1-6H3,(H2,14,16,17);1H.
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 411.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).