2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide

C26H33N3O3S — CID 4957122

IUPAC2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C26H33N3O3S/c1-3-4-17-32-21-14-10-11-19(18-21)24(30)28-26(33)27-23-16-9-8-15-22(23)25(31)29(2)20-12-6-5-7-13-20/h8-11,14-16,18,20H,3-7,12-13,17H2,1-2H3,(H2,27,28,30,33)
InChIKeyGXADOMLUDUUFOG-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.40
Rot. Bonds8

About 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide

2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide (PubChem CID 4957122) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
PubChem CID4957122
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C26H33N3O3S/c1-3-4-17-32-21-14-10-11-19(18-21)24(30)28-26(33)27-23-16-9-8-15-22(23)25(31)29(2)20-12-6-5-7-13-20/h8-11,14-16,18,20H,3-7,12-13,17H2,1-2H3,(H2,27,28,30,33)
InChIKeyGXADOMLUDUUFOG-UHFFFAOYSA-N
XLogP5.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.40
H-Bond Donors ≤ 52
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-cyclohexyl-N-methyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 4955039
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
2-[(3-butoxybenzoyl)amino]-N-cyclohexylbenzamide
CID 4956533
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
N-cyclohexyl-N-methyl-2-(2-methylpropanoylcarbamothioylamino)benzamide
CID 4939111
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 4939105
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-cyclohexyl-N-methyl-2-[(3-methylbenzoyl)amino]benzamide
CID 4938871
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide?
The IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide (CID 4957122) is 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide.
What is the SMILES notation for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide?
The canonical SMILES for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C2CCCCC2)c1.
What is the InChIKey of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide?
The InChIKey is GXADOMLUDUUFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-3-4-17-32-21-14-10-11-19(18-21)24(30)28-26(33)27-23-16-9-8-15-22(23)25(31)29(2)20-12-6-5-7-13-20/h8-11,14-16,18,20H,3-7,12-13,17H2,1-2H3,(H2,27,28,30,33).
What are the key properties of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide?
2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide has a molecular weight of 467.64 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 4957122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).