N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide

C25H26N2O3S — CID 19188229

IUPACN-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccccc1OCC(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-18(2)22-10-6-7-11-23(22)30-17-24(28)27-25(31)26-20-12-14-21(15-13-20)29-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H2,26,27,28,31)
InChIKeyAAGUAJQPLWPZPK-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.28
Rot. Bonds8

About N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide

N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide (PubChem CID 19188229) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
PubChem CID19188229
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccccc1OCC(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-18(2)22-10-6-7-11-23(22)30-17-24(28)27-25(31)26-20-12-14-21(15-13-20)29-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H2,26,27,28,31)
InChIKeyAAGUAJQPLWPZPK-UHFFFAOYSA-N
XLogP5.28
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 ≤ 55.28
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

methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
N-(3-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 17085964
(2R)-N-(4-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 92681869
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045921
N-(2-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 17093436
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 5118752
4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 19165036
benzyl N-[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935782
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
2-(2,6-dimethoxyphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 7612423
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide (CID 19188229) is N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide is CC(C)c1ccccc1OCC(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
The InChIKey is AAGUAJQPLWPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-18(2)22-10-6-7-11-23(22)30-17-24(28)27-25(31)26-20-12-14-21(15-13-20)29-16-19-8-4-3-5-9-19/h3-15,18H,16-17H2,1-2H3,(H2,26,27,28,31).
What are the key properties of N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide?
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide has a molecular weight of 434.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 19188229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).