N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide

C28H29N3O2S — CID 6233422

IUPACN-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
SMILESCN(C(=S)NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C28H29N3O2S/c1-31(25-17-8-7-16-24(25)27(33)29-22-13-3-2-4-14-22)28(34)30-26(32)19-18-21-12-9-11-20-10-5-6-15-23(20)21/h5-12,15-19,22H,2-4,13-14H2,1H3,(H,29,33)(H,30,32,34)/b19-18+
InChIKeyLAJRJKXAMNBYHN-VHEBQXMUSA-N
MW471.63 g/mol
LogP5.45
Rot. Bonds5

About N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide

N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide (PubChem CID 6233422) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
PubChem CID6233422
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
SMILESCN(C(=S)NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C28H29N3O2S/c1-31(25-17-8-7-16-24(25)27(33)29-22-13-3-2-4-14-22)28(34)30-26(32)19-18-21-12-9-11-20-10-5-6-15-23(20)21/h5-12,15-19,22H,2-4,13-14H2,1H3,(H,29,33)(H,30,32,34)/b19-18+
InChIKeyLAJRJKXAMNBYHN-VHEBQXMUSA-N
XLogP5.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 6231325
N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 4922308
N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
CID 4929502
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
CID 4929540
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
CID 4929534
(E)-N-(1-methylsulfonylpiperidin-4-yl)-3-naphthalen-1-ylprop-2-enamide
CID 46566520
N-cyclohexyl-2-[(4-methoxybenzoyl)-methylamino]benzamide
CID 4779078
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3314402
(E)-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3-naphthalen-1-ylprop-2-enamide
CID 98470580
N-cyclooctyl-2-(naphthalen-1-ylamino)benzamide
CID 17385247

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide?
The IUPAC name of N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide (CID 6233422) is N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide is CN(C(=S)NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide?
The InChIKey is LAJRJKXAMNBYHN-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-31(25-17-8-7-16-24(25)27(33)29-22-13-3-2-4-14-22)28(34)30-26(32)19-18-21-12-9-11-20-10-5-6-15-23(20)21/h5-12,15-19,22H,2-4,13-14H2,1H3,(H,29,33)(H,30,32,34)/b19-18+.
What are the key properties of N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide?
N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide has a molecular weight of 471.63 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide is sourced from PubChem (CID 6233422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).