methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate

C14H18N4S — CID 169364319

IUPACmethyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C2CCCNC2)cc1)NC#N
InChIInChI=1S/C14H18N4S/c1-19-14(17-10-15)18-13-6-4-11(5-7-13)12-3-2-8-16-9-12/h4-7,12,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyCZDUXZJOJWVQBG-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.57
Rot. Bonds2

About methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate

methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate (PubChem CID 169364319) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate
PubChem CID169364319
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Namemethyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C2CCCNC2)cc1)NC#N
InChIInChI=1S/C14H18N4S/c1-19-14(17-10-15)18-13-6-4-11(5-7-13)12-3-2-8-16-9-12/h4-7,12,16H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyCZDUXZJOJWVQBG-UHFFFAOYSA-N
XLogP2.57
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
N-[(4-piperidin-3-ylphenyl)methyl]ethanamine
CID 116988263
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
3-[3,4-bis(methylsulfanyl)phenyl]piperidine
CID 117386847
3-(4-tert-butylphenyl)piperidine
CID 24904200
1-[4-[(3S)-piperidin-3-yl]phenyl]ethanol
CID 154574830
1-(4-piperidin-3-ylphenyl)ethanone
CID 83404173
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
N-ethyl-4-piperidin-3-ylbenzamide
CID 172654355
methyl N-cyano-N'-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)carbamimidothioate
CID 169362913
3-(4-propan-2-ylphenyl)piperidine
CID 58015975

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate (CID 169364319) is methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate is CS/C(=N\c1ccc(C2CCCNC2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate?
The InChIKey is CZDUXZJOJWVQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-19-14(17-10-15)18-13-6-4-11(5-7-13)12-3-2-8-16-9-12/h4-7,12,16H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate?
methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate has a molecular weight of 274.39 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate is sourced from PubChem (CID 169364319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).