N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

C23H29N3O3S — CID 17197257

IUPACN-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-5-13-24-21(27)18-7-6-8-19(14-18)25-23(30)26-22(28)17-9-11-20(12-10-17)29-15-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyQZYXDEQMYIIYCA-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.38
Rot. Bonds9

About N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17197257) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17197257
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-5-13-24-21(27)18-7-6-8-19(14-18)25-23(30)26-22(28)17-9-11-20(12-10-17)29-15-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyQZYXDEQMYIIYCA-UHFFFAOYSA-N
XLogP4.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.38
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-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (CID 17197257) is N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is QZYXDEQMYIIYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-5-13-24-21(27)18-7-6-8-19(14-18)25-23(30)26-22(28)17-9-11-20(12-10-17)29-15-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17197257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).