1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide

C18H23IN4S — CID 120972196

IUPAC1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESCN1CCN=C1NCc1nc2c(s1)CC(c1ccccc1)CC2.I
InChIInChI=1S/C18H22N4S.HI/c1-22-10-9-19-18(22)20-12-17-21-15-8-7-14(11-16(15)23-17)13-5-3-2-4-6-13;/h2-6,14H,7-12H2,1H3,(H,19,20);1H
InChIKeyNJDJKRUTBCHZGB-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.42
Rot. Bonds3

About 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide

1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide (PubChem CID 120972196) has the molecular formula C18H23IN4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide.

Molecular Properties

Compound Name1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
PubChem CID120972196
Molecular FormulaC18H23IN4S
Molecular Weight454.38 g/mol
Exact Mass454.07
IUPAC Name1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESCN1CCN=C1NCc1nc2c(s1)CC(c1ccccc1)CC2.I
InChIInChI=1S/C18H22N4S.HI/c1-22-10-9-19-18(22)20-12-17-21-15-8-7-14(11-16(15)23-17)13-5-3-2-4-6-13;/h2-6,14H,7-12H2,1H3,(H,19,20);1H
InChIKeyNJDJKRUTBCHZGB-UHFFFAOYSA-N
XLogP3.42
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 63472248
2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 62943470
sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
CID 71755869
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 75510344
1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine
CID 129432524
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 126835263
cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 100850122
1-methyl-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120972308
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
6-oxo-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-propylpyridazine-3-carboxamide
CID 86852038
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
N-(2,2-diphenylethyl)-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969182

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
The IUPAC name of 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide (CID 120972196) is 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide.
What is the SMILES notation for 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
The canonical SMILES for 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide is CN1CCN=C1NCc1nc2c(s1)CC(c1ccccc1)CC2.I.
What is the InChIKey of 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
The InChIKey is NJDJKRUTBCHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S.HI/c1-22-10-9-19-18(22)20-12-17-21-15-8-7-14(11-16(15)23-17)13-5-3-2-4-6-13;/h2-6,14H,7-12H2,1H3,(H,19,20);1H.
What are the key properties of 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide has a molecular weight of 454.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide is sourced from PubChem (CID 120972196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).