N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H22IN5S — CID 119117813

IUPACN'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1Cn1ccnc1)N1CCSCC1
InChIInChI=1S/C16H21N5S.HI/c17-16(21-7-9-22-10-8-21)19-11-14-3-1-2-4-15(14)12-20-6-5-18-13-20;/h1-6,13H,7-12H2,(H2,17,19);1H
InChIKeyNYAWQVOFSMVWOZ-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.41
Rot. Bonds4

About N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 119117813) has the molecular formula C16H22IN5S and a molecular weight of 443.36 g/mol. Its IUPAC name is N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID119117813
Molecular FormulaC16H22IN5S
Molecular Weight443.36 g/mol
Exact Mass443.06
IUPAC NameN'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1Cn1ccnc1)N1CCSCC1
InChIInChI=1S/C16H21N5S.HI/c17-16(21-7-9-22-10-8-21)19-11-14-3-1-2-4-15(14)12-20-6-5-18-13-20;/h1-6,13H,7-12H2,(H2,17,19);1H
InChIKeyNYAWQVOFSMVWOZ-UHFFFAOYSA-N
XLogP2.41
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}

Analyze N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111047572
N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 120973193
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919919
N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111039606
N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111050910
N'-[(2-imidazol-1-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119768
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051563
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 111031690
N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118543
N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 111066056
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 119117813) is N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccccc1Cn1ccnc1)N1CCSCC1.
What is the InChIKey of N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is NYAWQVOFSMVWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S.HI/c17-16(21-7-9-22-10-8-21)19-11-14-3-1-2-4-15(14)12-20-6-5-18-13-20;/h1-6,13H,7-12H2,(H2,17,19);1H.
What are the key properties of N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 443.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119117813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).