ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate

C21H25N3S — CID 3010778

IUPACethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate
SMILESCCS/C(=N\C(=N/c1ccccc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H25N3S/c1-2-25-21(24-16-10-5-11-17-24)23-20(18-12-6-3-7-13-18)22-19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3/b22-20-,23-21-
InChIKeyKQEPIKFDWKEXKH-YEUCEMRASA-N
MW351.52 g/mol
LogP5.36
Rot. Bonds3

About ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate

ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate (PubChem CID 3010778) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate.

Molecular Properties

Compound Nameethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate
PubChem CID3010778
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Nameethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate
SMILESCCS/C(=N\C(=N/c1ccccc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H25N3S/c1-2-25-21(24-16-10-5-11-17-24)23-20(18-12-6-3-7-13-18)22-19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3/b22-20-,23-21-
InChIKeyKQEPIKFDWKEXKH-YEUCEMRASA-N
XLogP5.36
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

benzyl N,N-dimethyl-N'-(C-methylsulfanyl-N-phenylcarbonimidoyl)carbamimidothioate;hydroiodide
CID 360443
Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
Methyl 3-(4-ethylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432320
Methyl 3-(4-propylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432321
(Z)-N-(5,5-dimethyl-3-propyl-1,3-thiazinan-2-ylidene)-2-isopropylbenzenamine
CID 44441187
(Z)-methyl 5,5-dimethyl-2-(o-tolylimino)-1,3-thiazinane-3-carbodithioate
CID 44441195
(Z)-methyl 2-(2-ethylphenylimino)-5,5-dimethyl-1,3-thiazinane-3-carbodithioate
CID 44441197
(Z)-methyl 5,5-dimethyl-2-(2-propylphenylimino)-1,3-thiazinane-3-carbodithioate
CID 44441198
Methyl 5,5-dimethyl-2-(2-phenylphenyl)imino-1,3-thiazinane-3-carbodithioate
CID 44441206
3-Ethyl-2-(2-isopropylphenyl)imino-5,5-dimethyl-1,3-thiazine
CID 12146779
N-(2-(3-Benzylthiazolidylidene))aniline
CID 115915
5-Methylsulfanyl-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydroimidazo[1,2-c]quinazoline
CID 44310354

Frequently Asked Questions

What is the IUPAC name of ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate?
The IUPAC name of ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate (CID 3010778) is ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate.
What is the SMILES notation for ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate?
The canonical SMILES for ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate is CCS/C(=N\C(=N/c1ccccc1)c1ccccc1)N1CCCCC1.
What is the InChIKey of ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate?
The InChIKey is KQEPIKFDWKEXKH-YEUCEMRASA-N. The full InChI is InChI=1S/C21H25N3S/c1-2-25-21(24-16-10-5-11-17-24)23-20(18-12-6-3-7-13-18)22-19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3/b22-20-,23-21-.
What are the key properties of ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate?
ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate has a molecular weight of 351.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate is sourced from PubChem (CID 3010778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).