(E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide

C20H22N2OS — CID 916585

IUPAC(E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)NC1CCCCC1
InChIInChI=1S/C20H22N2OS/c23-19(22-20(24)21-17-10-2-1-3-11-17)14-13-16-9-6-8-15-7-4-5-12-18(15)16/h4-9,12-14,17H,1-3,10-11H2,(H2,21,22,23,24)/b14-13+
InChIKeyLDLNNJSMXRXEKC-BUHFOSPRSA-N
MW338.48 g/mol
LogP4.18
Rot. Bonds3

About (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide

(E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide (PubChem CID 916585) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
PubChem CID916585
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)NC1CCCCC1
InChIInChI=1S/C20H22N2OS/c23-19(22-20(24)21-17-10-2-1-3-11-17)14-13-16-9-6-8-15-7-4-5-12-18(15)16/h4-9,12-14,17H,1-3,10-11H2,(H2,21,22,23,24)/b14-13+
InChIKeyLDLNNJSMXRXEKC-BUHFOSPRSA-N
XLogP4.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide (CID 916585) is (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide is O=C(/C=C/c1cccc2ccccc12)NC(=S)NC1CCCCC1.
What is the InChIKey of (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is LDLNNJSMXRXEKC-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H22N2OS/c23-19(22-20(24)21-17-10-2-1-3-11-17)14-13-16-9-6-8-15-7-4-5-12-18(15)16/h4-9,12-14,17H,1-3,10-11H2,(H2,21,22,23,24)/b14-13+.
What are the key properties of (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide?
(E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 338.48 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclohexylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 916585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).