methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate

C21H25N5S — CID 169363712

IUPACmethyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccccc1NC1CCN(Cc2ccccc2)CC1)NC#N
InChIInChI=1S/C21H25N5S/c1-27-21(23-16-22)25-20-10-6-5-9-19(20)24-18-11-13-26(14-12-18)15-17-7-3-2-4-8-17/h2-10,18,24H,11-15H2,1H3,(H,23,25)
InChIKeyKOYPSVLXZDGLTO-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.18
Rot. Bonds5

About methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363712) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
PubChem CID169363712
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Namemethyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccccc1NC1CCN(Cc2ccccc2)CC1)NC#N
InChIInChI=1S/C21H25N5S/c1-27-21(23-16-22)25-20-10-6-5-9-19(20)24-18-11-13-26(14-12-18)15-17-7-3-2-4-8-17/h2-10,18,24H,11-15H2,1H3,(H,23,25)
InChIKeyKOYPSVLXZDGLTO-UHFFFAOYSA-N
XLogP4.18
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-[2-[(1-benzylpiperidin-4-yl)amino]anilino]-3-chloropropan-2-ol
CID 168639852
methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate
CID 11486552
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide
CID 19887516
(2E)-N-(1-benzylpiperidin-4-yl)-2-cyano-2-hydroxyiminoacetamide;hydrochloride
CID 73335526
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
[4-[[4-(2-fluoroanilino)piperidin-1-yl]methyl]phenyl]methanol
CID 110009486
3-[(1-benzylpyrrolidin-3-yl)amino]pyridine-2-carbonitrile
CID 130167064
N-[4-[[4-(2-fluoroanilino)piperidin-1-yl]methyl]phenyl]acetamide
CID 75515001
N-(1-benzylpiperidin-4-yl)-2,3-dimethyl-1H-indol-7-amine
CID 68812331

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate (CID 169363712) is methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccccc1NC1CCN(Cc2ccccc2)CC1)NC#N.
What is the InChIKey of methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is KOYPSVLXZDGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-27-21(23-16-22)25-20-10-6-5-9-19(20)24-18-11-13-26(14-12-18)15-17-7-3-2-4-8-17/h2-10,18,24H,11-15H2,1H3,(H,23,25).
What are the key properties of methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 379.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).