N-(benzylcarbamothioyl)-4-heptoxybenzamide

C22H28N2O2S — CID 4950896

IUPACN-(benzylcarbamothioyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-2-3-4-5-9-16-26-20-14-12-19(13-15-20)21(25)24-22(27)23-17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3,(H2,23,24,25,27)
InChIKeyVPXBZGGRQAZZJF-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.84
Rot. Bonds10

About N-(benzylcarbamothioyl)-4-heptoxybenzamide

N-(benzylcarbamothioyl)-4-heptoxybenzamide (PubChem CID 4950896) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-4-heptoxybenzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-4-heptoxybenzamide
PubChem CID4950896
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-(benzylcarbamothioyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-2-3-4-5-9-16-26-20-14-12-19(13-15-20)21(25)24-22(27)23-17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3,(H2,23,24,25,27)
InChIKeyVPXBZGGRQAZZJF-UHFFFAOYSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.84
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

4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-4-heptoxybenzamide?
The IUPAC name of N-(benzylcarbamothioyl)-4-heptoxybenzamide (CID 4950896) is N-(benzylcarbamothioyl)-4-heptoxybenzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-4-heptoxybenzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of N-(benzylcarbamothioyl)-4-heptoxybenzamide?
The InChIKey is VPXBZGGRQAZZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-2-3-4-5-9-16-26-20-14-12-19(13-15-20)21(25)24-22(27)23-17-18-10-7-6-8-11-18/h6-8,10-15H,2-5,9,16-17H2,1H3,(H2,23,24,25,27).
What are the key properties of N-(benzylcarbamothioyl)-4-heptoxybenzamide?
N-(benzylcarbamothioyl)-4-heptoxybenzamide has a molecular weight of 384.55 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-4-heptoxybenzamide is sourced from PubChem (CID 4950896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).