N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide

C25H27N3O4S — CID 1172851

IUPACN-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide
SMILESCCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H27N3O4S/c1-4-31-22-16-21(28-25(33)26-18-9-7-6-8-10-18)23(32-5-2)15-20(22)27-24(29)17-11-13-19(30-3)14-12-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,26,28,33)
InChIKeyAEGHTOQCTCAWMW-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.55
Rot. Bonds9

About N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide

N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide (PubChem CID 1172851) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide
PubChem CID1172851
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide
SMILESCCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H27N3O4S/c1-4-31-22-16-21(28-25(33)26-18-9-7-6-8-10-18)23(32-5-2)15-20(22)27-24(29)17-11-13-19(30-3)14-12-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,26,28,33)
InChIKeyAEGHTOQCTCAWMW-UHFFFAOYSA-N
XLogP5.55
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide?
The IUPAC name of N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide (CID 1172851) is N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide is CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide?
The InChIKey is AEGHTOQCTCAWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-31-22-16-21(28-25(33)26-18-9-7-6-8-10-18)23(32-5-2)15-20(22)27-24(29)17-11-13-19(30-3)14-12-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,26,28,33).
What are the key properties of N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide?
N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide has a molecular weight of 465.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(phenylcarbamothioylamino)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 1172851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).