4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide

C25H26N2O3S — CID 17141656

IUPAC4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-18(2)30-21-15-13-20(14-16-21)24(28)27-25(31)26-22-11-7-8-12-23(22)29-17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H2,26,27,28,31)
InChIKeyRRWYNOQEKKNIHG-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.57
Rot. Bonds8

About 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide

4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 17141656) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID17141656
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-18(2)30-21-15-13-20(14-16-21)24(28)27-25(31)26-22-11-7-8-12-23(22)29-17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H2,26,27,28,31)
InChIKeyRRWYNOQEKKNIHG-UHFFFAOYSA-N
XLogP5.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-phenylmethoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177765
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
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-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 17141656) is 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is RRWYNOQEKKNIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-18(2)30-21-15-13-20(14-16-21)24(28)27-25(31)26-22-11-7-8-12-23(22)29-17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 434.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17141656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).