N-(phenacylcarbamothioyl)cyclohexanecarboxamide

C16H20N2O2S — CID 2296181

IUPACN-(phenacylcarbamothioyl)cyclohexanecarboxamide
SMILESO=C(CNC(=S)NC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C16H20N2O2S/c19-14(12-7-3-1-4-8-12)11-17-16(21)18-15(20)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,17,18,20,21)
InChIKeyKZVIPIXFHCEYGJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.44
Rot. Bonds4

About N-(phenacylcarbamothioyl)cyclohexanecarboxamide

N-(phenacylcarbamothioyl)cyclohexanecarboxamide (PubChem CID 2296181) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is N-(phenacylcarbamothioyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(phenacylcarbamothioyl)cyclohexanecarboxamide
PubChem CID2296181
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC NameN-(phenacylcarbamothioyl)cyclohexanecarboxamide
SMILESO=C(CNC(=S)NC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C16H20N2O2S/c19-14(12-7-3-1-4-8-12)11-17-16(21)18-15(20)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,17,18,20,21)
InChIKeyKZVIPIXFHCEYGJ-UHFFFAOYSA-N
XLogP2.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(phenacylcarbamothioyl)cyclohexanecarboxamide?
The IUPAC name of N-(phenacylcarbamothioyl)cyclohexanecarboxamide (CID 2296181) is N-(phenacylcarbamothioyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(phenacylcarbamothioyl)cyclohexanecarboxamide?
The canonical SMILES for N-(phenacylcarbamothioyl)cyclohexanecarboxamide is O=C(CNC(=S)NC(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of N-(phenacylcarbamothioyl)cyclohexanecarboxamide?
The InChIKey is KZVIPIXFHCEYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-14(12-7-3-1-4-8-12)11-17-16(21)18-15(20)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,17,18,20,21).
What are the key properties of N-(phenacylcarbamothioyl)cyclohexanecarboxamide?
N-(phenacylcarbamothioyl)cyclohexanecarboxamide has a molecular weight of 304.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenacylcarbamothioyl)cyclohexanecarboxamide is sourced from PubChem (CID 2296181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).