N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide

C23H29N3O3S — CID 17151430

IUPACN-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-15(3)24-22(28)19-9-7-8-10-20(19)25-23(30)26-21(27)17-11-13-18(14-12-17)29-16(4)6-2/h7-16H,5-6H2,1-4H3,(H,24,28)(H2,25,26,27,30)
InChIKeyWUISXUFNAXQUDB-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.52
Rot. Bonds8

About N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide

N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 17151430) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID17151430
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-15(3)24-22(28)19-9-7-8-10-20(19)25-23(30)26-21(27)17-11-13-18(14-12-17)29-16(4)6-2/h7-16H,5-6H2,1-4H3,(H,24,28)(H2,25,26,27,30)
InChIKeyWUISXUFNAXQUDB-UHFFFAOYSA-N
XLogP4.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
2-[(4-butan-2-yloxybenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 17141286

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 17151430) is N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OC(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is WUISXUFNAXQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-5-15(3)24-22(28)19-9-7-8-10-20(19)25-23(30)26-21(27)17-11-13-18(14-12-17)29-16(4)6-2/h7-16H,5-6H2,1-4H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17151430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).