N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C19H31IN4S — CID 111047033

IUPACN'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC1CCN(Cc2ccc(C/N=C(\N)N3CCSCC3)cc2)CC1.I
InChIInChI=1S/C19H30N4S.HI/c1-16-6-8-22(9-7-16)15-18-4-2-17(3-5-18)14-21-19(20)23-10-12-24-13-11-23;/h2-5,16H,6-15H2,1H3,(H2,20,21);1H
InChIKeyOHZPRNHJPVCACH-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.40
Rot. Bonds4

About N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111047033) has the molecular formula C19H31IN4S and a molecular weight of 474.46 g/mol. Its IUPAC name is N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111047033
Molecular FormulaC19H31IN4S
Molecular Weight474.46 g/mol
Exact Mass474.13
IUPAC NameN'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC1CCN(Cc2ccc(C/N=C(\N)N3CCSCC3)cc2)CC1.I
InChIInChI=1S/C19H30N4S.HI/c1-16-6-8-22(9-7-16)15-18-4-2-17(3-5-18)14-21-19(20)23-10-12-24-13-11-23;/h2-5,16H,6-15H2,1H3,(H2,20,21);1H
InChIKeyOHZPRNHJPVCACH-UHFFFAOYSA-N
XLogP3.40
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110919839
N'-[3-(4-methylpiperidin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 111034887
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919171
N'-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111082850
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111047033) is N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CC1CCN(Cc2ccc(C/N=C(\N)N3CCSCC3)cc2)CC1.I.
What is the InChIKey of N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is OHZPRNHJPVCACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4S.HI/c1-16-6-8-22(9-7-16)15-18-4-2-17(3-5-18)14-21-19(20)23-10-12-24-13-11-23;/h2-5,16H,6-15H2,1H3,(H2,20,21);1H.
What are the key properties of N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 474.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111047033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).