butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate

C24H31N3S — CID 3010780

IUPACbutyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
SMILESCCCCS/C(=N\C(=N/c1ccc(C)cc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C24H31N3S/c1-3-4-19-28-24(27-17-9-6-10-18-27)26-23(21-11-7-5-8-12-21)25-22-15-13-20(2)14-16-22/h5,7-8,11-16H,3-4,6,9-10,17-19H2,1-2H3/b25-23-,26-24-
InChIKeyAAXNJMSQIUOKFB-YPAXQUSRSA-N
MW393.60 g/mol
LogP6.45
Rot. Bonds5

About butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate

butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate (PubChem CID 3010780) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate.

Molecular Properties

Compound Namebutyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
PubChem CID3010780
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Namebutyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
SMILESCCCCS/C(=N\C(=N/c1ccc(C)cc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C24H31N3S/c1-3-4-19-28-24(27-17-9-6-10-18-27)26-23(21-11-7-5-8-12-21)25-22-15-13-20(2)14-16-22/h5,7-8,11-16H,3-4,6,9-10,17-19H2,1-2H3/b25-23-,26-24-
InChIKeyAAXNJMSQIUOKFB-YPAXQUSRSA-N
XLogP6.45
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432316
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
Methyl 3-[4-(trifluoromethyl)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432322
Methyl 3-(4-cyanophenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432323
(Z)-N-(5,5-dimethyl-3-propyl-1,3-thiazinan-2-ylidene)-2-isopropylbenzenamine
CID 44441187
(Z)-methyl 2-(4-isopropylphenylimino)-5,5-dimethyl-1,3-thiazinane-3-carbodithioate
CID 44441191
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

Frequently Asked Questions

What is the IUPAC name of butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
The IUPAC name of butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate (CID 3010780) is butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate.
What is the SMILES notation for butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
The canonical SMILES for butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate is CCCCS/C(=N\C(=N/c1ccc(C)cc1)c1ccccc1)N1CCCCC1.
What is the InChIKey of butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
The InChIKey is AAXNJMSQIUOKFB-YPAXQUSRSA-N. The full InChI is InChI=1S/C24H31N3S/c1-3-4-19-28-24(27-17-9-6-10-18-27)26-23(21-11-7-5-8-12-21)25-22-15-13-20(2)14-16-22/h5,7-8,11-16H,3-4,6,9-10,17-19H2,1-2H3/b25-23-,26-24-.
What are the key properties of butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate has a molecular weight of 393.60 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate is sourced from PubChem (CID 3010780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).