N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide

C27H38N2O3S — CID 4951656

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C27H38N2O3S/c1-3-5-7-9-11-21-32-25-18-14-23(15-19-25)28-27(33)29-26(30)22-12-16-24(17-13-22)31-20-10-8-6-4-2/h12-19H,3-11,20-21H2,1-2H3,(H2,28,29,30,33)
InChIKeyLUQYKJNZJWMIHB-UHFFFAOYSA-N
MW470.68 g/mol
LogP7.12
Rot. Bonds15

About N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4951656) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4951656
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C27H38N2O3S/c1-3-5-7-9-11-21-32-25-18-14-23(15-19-25)28-27(33)29-26(30)22-12-16-24(17-13-22)31-20-10-8-6-4-2/h12-19H,3-11,20-21H2,1-2H3,(H2,28,29,30,33)
InChIKeyLUQYKJNZJWMIHB-UHFFFAOYSA-N
XLogP7.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 57.12
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

4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide (CID 4951656) is N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is LUQYKJNZJWMIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-3-5-7-9-11-21-32-25-18-14-23(15-19-25)28-27(33)29-26(30)22-12-16-24(17-13-22)31-20-10-8-6-4-2/h12-19H,3-11,20-21H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 470.68 g/mol, XLogP of 7.12, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4951656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).