methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate

C16H22N4S — CID 169361064

IUPACmethyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(CN2CCCCC2C)c1)NC#N
InChIInChI=1S/C16H22N4S/c1-13-6-3-4-9-20(13)11-14-7-5-8-15(10-14)19-16(21-2)18-12-17/h5,7-8,10,13H,3-4,6,9,11H2,1-2H3,(H,18,19)
InChIKeyCMGNWKHLNBMBLF-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.48
Rot. Bonds3

About methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate (PubChem CID 169361064) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate
PubChem CID169361064
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Namemethyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(CN2CCCCC2C)c1)NC#N
InChIInChI=1S/C16H22N4S/c1-13-6-3-4-9-20(13)11-14-7-5-8-15(10-14)19-16(21-2)18-12-17/h5,7-8,10,13H,3-4,6,9,11H2,1-2H3,(H,18,19)
InChIKeyCMGNWKHLNBMBLF-UHFFFAOYSA-N
XLogP3.48
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide
CID 169365970
methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
CID 169362699
2-methyl-1-[(3-propylphenyl)methyl]pyrrolidine
CID 171523670
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294022
methyl N-cyano-N'-[3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]carbamimidothioate
CID 169361969
2-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135679
methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate
CID 169364323
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169363712
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
2-methyl-1-[(3-prop-2-enylphenyl)methyl]pyrrolidine
CID 165444484
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate (CID 169361064) is methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate is CS/C(=N\c1cccc(CN2CCCCC2C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate?
The InChIKey is CMGNWKHLNBMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-13-6-3-4-9-20(13)11-14-7-5-8-15(10-14)19-16(21-2)18-12-17/h5,7-8,10,13H,3-4,6,9,11H2,1-2H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate has a molecular weight of 302.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169361064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).