N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide

C26H33N3O3S — CID 28587927

IUPACN-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33N3O3S/c1-2-3-9-18-32-23-13-8-7-12-22(23)25(31)29-26(33)28-21-16-14-19(15-17-21)24(30)27-20-10-5-4-6-11-20/h7-8,12-17,20H,2-6,9-11,18H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyWAGUZRCSNHUCGM-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.44
Rot. Bonds9

About N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide

N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 28587927) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID28587927
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33N3O3S/c1-2-3-9-18-32-23-13-8-7-12-22(23)25(31)29-26(33)28-21-16-14-19(15-17-21)24(30)27-20-10-5-4-6-11-20/h7-8,12-17,20H,2-6,9-11,18H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyWAGUZRCSNHUCGM-UHFFFAOYSA-N
XLogP5.44
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28587947
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide (CID 28587927) is N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is WAGUZRCSNHUCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-2-3-9-18-32-23-13-8-7-12-22(23)25(31)29-26(33)28-21-16-14-19(15-17-21)24(30)27-20-10-5-4-6-11-20/h7-8,12-17,20H,2-6,9-11,18H2,1H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 467.64 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 28587927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).