N-(4-ethylphenyl)azocane-1-carbothioamide

C16H24N2S — CID 2545029

IUPACN-(4-ethylphenyl)azocane-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCCCCCC2)cc1
InChIInChI=1S/C16H24N2S/c1-2-14-8-10-15(11-9-14)17-16(19)18-12-6-4-3-5-7-13-18/h8-11H,2-7,12-13H2,1H3,(H,17,19)
InChIKeyVWJIJAVLOJIANJ-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.21
Rot. Bonds2

About N-(4-ethylphenyl)azocane-1-carbothioamide

N-(4-ethylphenyl)azocane-1-carbothioamide (PubChem CID 2545029) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(4-ethylphenyl)azocane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)azocane-1-carbothioamide
PubChem CID2545029
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-(4-ethylphenyl)azocane-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCCCCCC2)cc1
InChIInChI=1S/C16H24N2S/c1-2-14-8-10-15(11-9-14)17-16(19)18-12-6-4-3-5-7-13-18/h8-11H,2-7,12-13H2,1H3,(H,17,19)
InChIKeyVWJIJAVLOJIANJ-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 82297208
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
2-(4-ethylanilino)-1-piperidin-1-ylethanone
CID 28583235
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680102
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
(3R)-3-N-ethyl-1-N-[4-[(4-ethylphenyl)carbamoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 95116259

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)azocane-1-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)azocane-1-carbothioamide (CID 2545029) is N-(4-ethylphenyl)azocane-1-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)azocane-1-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)azocane-1-carbothioamide is CCc1ccc(NC(=S)N2CCCCCCC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)azocane-1-carbothioamide?
The InChIKey is VWJIJAVLOJIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-14-8-10-15(11-9-14)17-16(19)18-12-6-4-3-5-7-13-18/h8-11H,2-7,12-13H2,1H3,(H,17,19).
What are the key properties of N-(4-ethylphenyl)azocane-1-carbothioamide?
N-(4-ethylphenyl)azocane-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)azocane-1-carbothioamide is sourced from PubChem (CID 2545029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).