methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate

C16H23N5S — CID 169361341

IUPACmethyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(CNC2CCN(C)CC2)cc1)NC#N
InChIInChI=1S/C16H23N5S/c1-21-9-7-14(8-10-21)18-11-13-3-5-15(6-4-13)20-16(22-2)19-12-17/h3-6,14,18H,7-11H2,1-2H3,(H,19,20)
InChIKeyZVEJAWNOHSQQMD-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.29
Rot. Bonds4

About methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate (PubChem CID 169361341) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
PubChem CID169361341
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Namemethyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(CNC2CCN(C)CC2)cc1)NC#N
InChIInChI=1S/C16H23N5S/c1-21-9-7-14(8-10-21)18-11-13-3-5-15(6-4-13)20-16(22-2)19-12-17/h3-6,14,18H,7-11H2,1-2H3,(H,19,20)
InChIKeyZVEJAWNOHSQQMD-UHFFFAOYSA-N
XLogP2.29
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.29
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'}

Analyze methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate with MolForge

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Related Compounds

2-chloro-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]ethanimidamide
CID 169366249
N-[[4-(aminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 115213157
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;dihydrochloride
CID 126650805
1-methyl-N-[(4-trimethylsilylphenyl)methyl]piperidin-4-amine
CID 103437564
1-methyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine
CID 43215927
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
N-[[4-(4-chlorophenyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 23614409
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 28680147
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
CID 169363183

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate (CID 169361341) is methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate is CS/C(=N\c1ccc(CNC2CCN(C)CC2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate?
The InChIKey is ZVEJAWNOHSQQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-21-9-7-14(8-10-21)18-11-13-3-5-15(6-4-13)20-16(22-2)19-12-17/h3-6,14,18H,7-11H2,1-2H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate has a molecular weight of 317.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).