N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide

C21H24N2O3S — CID 4946997

IUPACN-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-3-4-7-14-26-19-9-6-5-8-18(19)20(25)23-21(27)22-17-12-10-16(11-13-17)15(2)24/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,22,23,25,27)
InChIKeyBQBPAASBISTWSC-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.59
Rot. Bonds8

About N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide

N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide (PubChem CID 4946997) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
PubChem CID4946997
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-3-4-7-14-26-19-9-6-5-8-18(19)20(25)23-21(27)22-17-12-10-16(11-13-17)15(2)24/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,22,23,25,27)
InChIKeyBQBPAASBISTWSC-UHFFFAOYSA-N
XLogP4.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide (CID 4946997) is N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide?
The InChIKey is BQBPAASBISTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-4-7-14-26-19-9-6-5-8-18(19)20(25)23-21(27)22-17-12-10-16(11-13-17)15(2)24/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,22,23,25,27).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide?
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide has a molecular weight of 384.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4946997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).