N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide

C25H33N3O3S — CID 17197253

IUPACN-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCCC)c2)cc1
InChIInChI=1S/C25H33N3O3S/c1-3-5-7-8-17-31-22-14-12-19(13-15-22)24(30)28-25(32)27-21-11-9-10-20(18-21)23(29)26-16-6-4-2/h9-15,18H,3-8,16-17H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyBYBOKWJQRGYKOB-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.30
Rot. Bonds12

About N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide

N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 17197253) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
PubChem CID17197253
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCCC)c2)cc1
InChIInChI=1S/C25H33N3O3S/c1-3-5-7-8-17-31-22-14-12-19(13-15-22)24(30)28-25(32)27-21-11-9-10-20(18-21)23(29)26-16-6-4-2/h9-15,18H,3-8,16-17H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyBYBOKWJQRGYKOB-UHFFFAOYSA-N
XLogP5.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.30
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-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
CID 17196990
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide (CID 17197253) is N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCCCC)c2)cc1.
What is the InChIKey of N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is BYBOKWJQRGYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-3-5-7-8-17-31-22-14-12-19(13-15-22)24(30)28-25(32)27-21-11-9-10-20(18-21)23(29)26-16-6-4-2/h9-15,18H,3-8,16-17H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 455.62 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17197253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).