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

C19H21N3O3S — CID 2937350

IUPAC2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-12(2)25-14-10-8-13(9-11-14)18(24)22-19(26)21-16-7-5-4-6-15(16)17(20)23/h4-12H,3H2,1-2H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyNYPYBFPMNUMRKX-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.09
Rot. Bonds6

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

2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 2937350) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID2937350
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-12(2)25-14-10-8-13(9-11-14)18(24)22-19(26)21-16-7-5-4-6-15(16)17(20)23/h4-12H,3H2,1-2H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyNYPYBFPMNUMRKX-UHFFFAOYSA-N
XLogP3.09
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.09
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-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
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-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761650
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 2937350) is 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc1.
What is the InChIKey of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is NYPYBFPMNUMRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-12(2)25-14-10-8-13(9-11-14)18(24)22-19(26)21-16-7-5-4-6-15(16)17(20)23/h4-12H,3H2,1-2H3,(H2,20,23)(H2,21,22,24,26).
What are the key properties of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide?
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 371.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 2937350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).