1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea

C19H22N2O2S — CID 95559277

IUPAC1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
SMILESCCCCOc1ccc(NC(=S)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-4-13-23-18-11-9-17(10-12-18)21-19(24)20-16-7-5-15(6-8-16)14(2)22/h5-12H,3-4,13H2,1-2H3,(H2,20,21,24)
InChIKeyREPUZYQSYUNBIQ-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.88
Rot. Bonds7

About 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea

1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea (PubChem CID 95559277) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
PubChem CID95559277
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
SMILESCCCCOc1ccc(NC(=S)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-4-13-23-18-11-9-17(10-12-18)21-19(24)20-16-7-5-15(6-8-16)14(2)22/h5-12H,3-4,13H2,1-2H3,(H2,20,21,24)
InChIKeyREPUZYQSYUNBIQ-UHFFFAOYSA-N
XLogP4.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea (CID 95559277) is 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea is CCCCOc1ccc(NC(=S)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea?
The InChIKey is REPUZYQSYUNBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-4-13-23-18-11-9-17(10-12-18)21-19(24)20-16-7-5-15(6-8-16)14(2)22/h5-12H,3-4,13H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea?
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea has a molecular weight of 342.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea is sourced from PubChem (CID 95559277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).