methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate

C13H19N3S — CID 15746491

IUPACmethyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate
SMILESCS/C(N)=N\c1ccccc1N1CCCCC1
InChIInChI=1S/C13H19N3S/c1-17-13(14)15-11-7-3-4-8-12(11)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,14,15)
InChIKeyRTYADMQAWDBMNO-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.99
Rot. Bonds2

About methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate

methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate (PubChem CID 15746491) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate
PubChem CID15746491
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Namemethyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate
SMILESCS/C(N)=N\c1ccccc1N1CCCCC1
InChIInChI=1S/C13H19N3S/c1-17-13(14)15-11-7-3-4-8-12(11)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,14,15)
InChIKeyRTYADMQAWDBMNO-UHFFFAOYSA-N
XLogP2.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-piperidin-1-ylphenyl)morpholine-4-carboximidamide
CID 15746476
1-(2-isothiocyanatophenyl)piperidine
CID 18952131
(2-piperidin-1-ylphenyl)boronic acid
CID 4192666
1-(2-methylsulfanylphenyl)pyrrolidine
CID 67751478
1,3,3-trimethyl-N-(2-piperidin-1-ylphenyl)pyrrolidin-2-imine
CID 15746300
2-[(2-piperidin-1-ylphenyl)iminomethyl]phenol
CID 2356386
methanamine;2-pyrrolidin-1-ylaniline
CID 143665772
1-[2-(azepan-1-yl)phenyl]ethanamine
CID 10680362
(1R)-1-[2-(azocan-1-yl)phenyl]ethanamine
CID 28801549
2-(azocan-1-yl)benzenecarboximidamide
CID 28801457
1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine
CID 168603179
1,3-dimethyl-N-(2-pyrrolidin-1-ylphenyl)piperidin-2-imine
CID 139692559

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate (CID 15746491) is methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate is CS/C(N)=N\c1ccccc1N1CCCCC1.
What is the InChIKey of methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate?
The InChIKey is RTYADMQAWDBMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-17-13(14)15-11-7-3-4-8-12(11)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,14,15).
What are the key properties of methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate?
methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate has a molecular weight of 249.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate is sourced from PubChem (CID 15746491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).