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

C21H23N3O2S — CID 4933897

IUPACN-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-3-4-5-14-26-19-12-8-17(9-13-19)20(25)24-21(27)23-18-10-6-16(15-22)7-11-18/h6-13H,2-5,14H2,1H3,(H2,23,24,25,27)
InChIKeyGAQWYYNEZXDLBX-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.64
Rot. Bonds8

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

N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4933897) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4933897
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-3-4-5-14-26-19-12-8-17(9-13-19)20(25)24-21(27)23-18-10-6-16(15-22)7-11-18/h6-13H,2-5,14H2,1H3,(H2,23,24,25,27)
InChIKeyGAQWYYNEZXDLBX-UHFFFAOYSA-N
XLogP4.64
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.64
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide (CID 4933897) is N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is GAQWYYNEZXDLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-3-4-5-14-26-19-12-8-17(9-13-19)20(25)24-21(27)23-18-10-6-16(15-22)7-11-18/h6-13H,2-5,14H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide?
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 381.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4933897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).