N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide

C26H28N2O2S — CID 17094873

IUPACN-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O2S/c1-2-3-4-8-18-30-24-13-9-12-23(19-24)27-26(31)28-25(29)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h5-7,9-17,19H,2-4,8,18H2,1H3,(H2,27,28,29,31)
InChIKeyGUEJTFPNVMNDJH-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.44
Rot. Bonds9

About N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide

N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 17094873) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
PubChem CID17094873
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O2S/c1-2-3-4-8-18-30-24-13-9-12-23(19-24)27-26(31)28-25(29)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h5-7,9-17,19H,2-4,8,18H2,1H3,(H2,27,28,29,31)
InChIKeyGUEJTFPNVMNDJH-UHFFFAOYSA-N
XLogP6.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.44
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

N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635

Frequently Asked Questions

What is the IUPAC name of N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide (CID 17094873) is N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide is CCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is GUEJTFPNVMNDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-2-3-4-8-18-30-24-13-9-12-23(19-24)27-26(31)28-25(29)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h5-7,9-17,19H,2-4,8,18H2,1H3,(H2,27,28,29,31).
What are the key properties of N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide?
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 432.59 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 17094873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).