4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

C25H26N2O3S — CID 4935590

IUPAC4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-2-3-7-18-29-21-14-10-19(11-15-21)24(28)27-25(31)26-20-12-16-23(17-13-20)30-22-8-5-4-6-9-22/h4-6,8-17H,2-3,7,18H2,1H3,(H2,26,27,28,31)
InChIKeyNGMSHUNEKHXNNC-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.17
Rot. Bonds9

About 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (PubChem CID 4935590) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
PubChem CID4935590
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-2-3-7-18-29-21-14-10-19(11-15-21)24(28)27-25(31)26-20-12-16-23(17-13-20)30-22-8-5-4-6-9-22/h4-6,8-17H,2-3,7,18H2,1H3,(H2,26,27,28,31)
InChIKeyNGMSHUNEKHXNNC-UHFFFAOYSA-N
XLogP6.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.17
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-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
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

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (CID 4935590) is 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The InChIKey is NGMSHUNEKHXNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-3-7-18-29-21-14-10-19(11-15-21)24(28)27-25(31)26-20-12-16-23(17-13-20)30-22-8-5-4-6-9-22/h4-6,8-17H,2-3,7,18H2,1H3,(H2,26,27,28,31).
What are the key properties of 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide has a molecular weight of 434.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4935590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).