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

C15H21IN6S2 — CID 75471225

IUPACN'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCSc1cc(C/N=C(\N)N2CCN(c3nccs3)CC2)ccn1.I
InChIInChI=1S/C15H20N6S2.HI/c1-22-13-10-12(2-3-17-13)11-19-14(16)20-5-7-21(8-6-20)15-18-4-9-23-15;/h2-4,9-10H,5-8,11H2,1H3,(H2,16,19);1H
InChIKeyNSVLJARMUBKIIY-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.51
Rot. Bonds4

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

N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 75471225) has the molecular formula C15H21IN6S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID75471225
Molecular FormulaC15H21IN6S2
Molecular Weight476.41 g/mol
Exact Mass476.03
IUPAC NameN'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCSc1cc(C/N=C(\N)N2CCN(c3nccs3)CC2)ccn1.I
InChIInChI=1S/C15H20N6S2.HI/c1-22-13-10-12(2-3-17-13)11-19-14(16)20-5-7-21(8-6-20)15-18-4-9-23-15;/h2-4,9-10H,5-8,11H2,1H3,(H2,16,19);1H
InChIKeyNSVLJARMUBKIIY-UHFFFAOYSA-N
XLogP2.51
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111091786
N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111041259
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111804357
N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051107
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111076982
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111052269

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 75471225) is N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CSc1cc(C/N=C(\N)N2CCN(c3nccs3)CC2)ccn1.I.
What is the InChIKey of N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NSVLJARMUBKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S2.HI/c1-22-13-10-12(2-3-17-13)11-19-14(16)20-5-7-21(8-6-20)15-18-4-9-23-15;/h2-4,9-10H,5-8,11H2,1H3,(H2,16,19);1H.
What are the key properties of N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 75471225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).