4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide

C21H25N3O3S — CID 4933896

IUPAC4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-3-4-5-14-27-18-12-8-16(9-13-18)20(26)24-21(28)23-17-10-6-15(7-11-17)19(22)25/h6-13H,2-5,14H2,1H3,(H2,22,25)(H2,23,24,26,28)
InChIKeyPJEXNDQBWSRZNT-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.87
Rot. Bonds9

About 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide

4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4933896) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4933896
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-3-4-5-14-27-18-12-8-16(9-13-18)20(26)24-21(28)23-17-10-6-15(7-11-17)19(22)25/h6-13H,2-5,14H2,1H3,(H2,22,25)(H2,23,24,26,28)
InChIKeyPJEXNDQBWSRZNT-UHFFFAOYSA-N
XLogP3.87
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
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 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide (CID 4933896) is 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is PJEXNDQBWSRZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-3-4-5-14-27-18-12-8-16(9-13-18)20(26)24-21(28)23-17-10-6-15(7-11-17)19(22)25/h6-13H,2-5,14H2,1H3,(H2,22,25)(H2,23,24,26,28).
What are the key properties of 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide?
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4933896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).