methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate

C20H22N4S — CID 1482470

IUPACmethyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H22N4S/c1-25-20(22-16-21)24-14-12-23(13-15-24)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3/b22-20-
InChIKeyOCGXRDYXRWXMFO-XDOYNYLZSA-N
MW350.49 g/mol
LogP3.59
Rot. Bonds3

About methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate

methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate (PubChem CID 1482470) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate
PubChem CID1482470
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Namemethyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H22N4S/c1-25-20(22-16-21)24-14-12-23(13-15-24)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3/b22-20-
InChIKeyOCGXRDYXRWXMFO-XDOYNYLZSA-N
XLogP3.59
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Cyclizine
CID 6726
(2R,4R,5S)-1-Allyl-4-benzhydryl-2,5-dimethyl-piperazine
CID 10592239
1-(1,2-Diphenylethyl)-4-methylpiperazine
CID 213142
(3S,6R)-1-benzyl-N,N-dimethyl-6-phenylpiperidin-3-amine
CID 12267540
(3R,6R)-1-benzyl-N,N-dimethyl-6-phenylpiperidin-3-amine
CID 12267542
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969024
1,5-Dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione
CID 10736945
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 44582557
N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037228
3-methyl-5-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162671969

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate?
The IUPAC name of methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate (CID 1482470) is methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate.
What is the SMILES notation for methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate?
The canonical SMILES for methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate is CS/C(=N\C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate?
The InChIKey is OCGXRDYXRWXMFO-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H22N4S/c1-25-20(22-16-21)24-14-12-23(13-15-24)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3/b22-20-.
What are the key properties of methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate?
methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate has a molecular weight of 350.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzhydryl-N-cyanopiperazine-1-carboximidothioate is sourced from PubChem (CID 1482470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).