N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H22IN5S — CID 111026007

IUPACN'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1.I
InChIInChI=1S/C16H21N5S.HI/c1-13-2-4-14(5-3-13)12-19-15(17)20-7-9-21(10-8-20)16-18-6-11-22-16;/h2-6,11H,7-10,12H2,1H3,(H2,17,19);1H
InChIKeyCQLNMOOPIRZLFW-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.71
Rot. Bonds3

About N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111026007) has the molecular formula C16H22IN5S and a molecular weight of 443.36 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111026007
Molecular FormulaC16H22IN5S
Molecular Weight443.36 g/mol
Exact Mass443.06
IUPAC NameN'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1.I
InChIInChI=1S/C16H21N5S.HI/c1-13-2-4-14(5-3-13)12-19-15(17)20-7-9-21(10-8-20)16-18-6-11-22-16;/h2-6,11H,7-10,12H2,1H3,(H2,17,19);1H
InChIKeyCQLNMOOPIRZLFW-UHFFFAOYSA-N
XLogP2.71
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.71
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'}

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Related Compounds

N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087150
N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111024568
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111069445
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
CID 111048544
N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111101303
N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75471225
N-[4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide
CID 111061557
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111026007) is N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is Cc1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1.I.
What is the InChIKey of N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CQLNMOOPIRZLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S.HI/c1-13-2-4-14(5-3-13)12-19-15(17)20-7-9-21(10-8-20)16-18-6-11-22-16;/h2-6,11H,7-10,12H2,1H3,(H2,17,19);1H.
What are the key properties of N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 443.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111026007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).