2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide

C23H29N3O3S — CID 17150095

IUPAC2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H29N3O3S/c1-6-15(2)29-17-11-9-10-16(14-17)20(27)25-22(30)24-19-13-8-7-12-18(19)21(28)26-23(3,4)5/h7-15H,6H2,1-5H3,(H,26,28)(H2,24,25,27,30)
InChIKeyDERPZXSUQMUBAN-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.52
Rot. Bonds6

About 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide (PubChem CID 17150095) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
PubChem CID17150095
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H29N3O3S/c1-6-15(2)29-17-11-9-10-16(14-17)20(27)25-22(30)24-19-13-8-7-12-18(19)21(28)26-23(3,4)5/h7-15H,6H2,1-5H3,(H,26,28)(H2,24,25,27,30)
InChIKeyDERPZXSUQMUBAN-UHFFFAOYSA-N
XLogP4.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 8779150
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide?
The IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide (CID 17150095) is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide.
What is the SMILES notation for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide?
The canonical SMILES for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide?
The InChIKey is DERPZXSUQMUBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-15(2)29-17-11-9-10-16(14-17)20(27)25-22(30)24-19-13-8-7-12-18(19)21(28)26-23(3,4)5/h7-15H,6H2,1-5H3,(H,26,28)(H2,24,25,27,30).
What are the key properties of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide?
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide is sourced from PubChem (CID 17150095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).