N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide

C16H22N2OS — CID 886474

IUPACN-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide
SMILESO=C(NC(=S)NCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H22N2OS/c19-15(14-9-5-2-6-10-14)18-16(20)17-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,17,18,19,20)
InChIKeyAYBDQSDHOFXERF-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.80
Rot. Bonds4

About N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide

N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide (PubChem CID 886474) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide
PubChem CID886474
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide
SMILESO=C(NC(=S)NCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H22N2OS/c19-15(14-9-5-2-6-10-14)18-16(20)17-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,17,18,19,20)
InChIKeyAYBDQSDHOFXERF-UHFFFAOYSA-N
XLogP2.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide?
The IUPAC name of N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide (CID 886474) is N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide?
The canonical SMILES for N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide is O=C(NC(=S)NCCc1ccccc1)C1CCCCC1.
What is the InChIKey of N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide?
The InChIKey is AYBDQSDHOFXERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-15(14-9-5-2-6-10-14)18-16(20)17-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,17,18,19,20).
What are the key properties of N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide?
N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide has a molecular weight of 290.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethylcarbamothioyl)cyclohexanecarboxamide is sourced from PubChem (CID 886474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).