4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

C22H28N2O2S — CID 17094051

IUPAC4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C22H28N2O2S/c1-4-5-8-15-26-18-13-11-17(12-14-18)21(25)24-22(27)23-20-10-7-6-9-19(20)16(2)3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H2,23,24,25,27)
InChIKeyIOLZIKWSJIIBEO-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.51
Rot. Bonds8

About 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 17094051) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID17094051
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C22H28N2O2S/c1-4-5-8-15-26-18-13-11-17(12-14-18)21(25)24-22(27)23-20-10-7-6-9-19(20)16(2)3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H2,23,24,25,27)
InChIKeyIOLZIKWSJIIBEO-UHFFFAOYSA-N
XLogP5.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.51
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

2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-(2-propan-2-ylphenyl)-4-propoxybenzamide
CID 6463952
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934038
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17113361
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (CID 17094051) is 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(C)C)cc1.
What is the InChIKey of 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is IOLZIKWSJIIBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-4-5-8-15-26-18-13-11-17(12-14-18)21(25)24-22(27)23-20-10-7-6-9-19(20)16(2)3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 384.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).