methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate

C16H22N4OS — CID 169361274

IUPACmethyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1OCCN1CCCCC1)NC#N
InChIInChI=1S/C16H22N4OS/c1-22-16(18-13-17)19-14-7-3-4-8-15(14)21-12-11-20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)
InChIKeyJEWQBBPBVNDNDQ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.97
Rot. Bonds5

About methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate (PubChem CID 169361274) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
PubChem CID169361274
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Namemethyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1OCCN1CCCCC1)NC#N
InChIInChI=1S/C16H22N4OS/c1-22-16(18-13-17)19-14-7-3-4-8-15(14)21-12-11-20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19)
InChIKeyJEWQBBPBVNDNDQ-UHFFFAOYSA-N
XLogP2.97
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
CID 169363271
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
CID 169362991
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
N-[[2-chloro-6-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 114319127
methyl N-cyano-N'-[2-fluoro-6-(3-methoxypropoxy)phenyl]carbamimidothioate
CID 169362757

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate (CID 169361274) is methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1OCCN1CCCCC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate?
The InChIKey is JEWQBBPBVNDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-22-16(18-13-17)19-14-7-3-4-8-15(14)21-12-11-20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate has a molecular weight of 318.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169361274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).