N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide

C27H35N3O3S — CID 4934066

IUPACN-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-2-3-4-10-19-33-22-17-15-20(16-18-22)25(31)30-27(34)29-24-14-9-8-13-23(24)26(32)28-21-11-6-5-7-12-21/h8-9,13-18,21H,2-7,10-12,19H2,1H3,(H,28,32)(H2,29,30,31,34)
InChIKeyQGOFFUMFZXMIQE-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.84
Rot. Bonds10

About N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide

N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4934066) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4934066
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-2-3-4-10-19-33-22-17-15-20(16-18-22)25(31)30-27(34)29-24-14-9-8-13-23(24)26(32)28-21-11-6-5-7-12-21/h8-9,13-18,21H,2-7,10-12,19H2,1H3,(H,28,32)(H2,29,30,31,34)
InChIKeyQGOFFUMFZXMIQE-UHFFFAOYSA-N
XLogP5.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.84
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'}

Analyze N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[(4-hexoxybenzoyl)amino]benzamide
CID 4933656
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
CID 1015644

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide (CID 4934066) is N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is QGOFFUMFZXMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-2-3-4-10-19-33-22-17-15-20(16-18-22)25(31)30-27(34)29-24-14-9-8-13-23(24)26(32)28-21-11-6-5-7-12-21/h8-9,13-18,21H,2-7,10-12,19H2,1H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 481.66 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4934066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).