1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C12H23IN4OS — CID 111605988

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1scnc1C)NCC(C)(C)OC.I
InChIInChI=1S/C12H22N4OS.HI/c1-9-10(18-8-16-9)6-14-11(13-4)15-7-12(2,3)17-5;/h8H,6-7H2,1-5H3,(H2,13,14,15);1H
InChIKeyJZEGCNNJCVKOPD-UHFFFAOYSA-N
MW398.31 g/mol
LogP2.16
Rot. Bonds5

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111605988) has the molecular formula C12H23IN4OS and a molecular weight of 398.31 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111605988
Molecular FormulaC12H23IN4OS
Molecular Weight398.31 g/mol
Exact Mass398.06
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1scnc1C)NCC(C)(C)OC.I
InChIInChI=1S/C12H22N4OS.HI/c1-9-10(18-8-16-9)6-14-11(13-4)15-7-12(2,3)17-5;/h8H,6-7H2,1-5H3,(H2,13,14,15);1H
InChIKeyJZEGCNNJCVKOPD-UHFFFAOYSA-N
XLogP2.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.16
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-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111593323
N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111383029
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 63284109
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111903389
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605168
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111680189
N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569910
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111678935

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111605988) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1scnc1C)NCC(C)(C)OC.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is JZEGCNNJCVKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS.HI/c1-9-10(18-8-16-9)6-14-11(13-4)15-7-12(2,3)17-5;/h8H,6-7H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 398.31 g/mol, XLogP of 2.16, 5 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-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111605988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).