N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide

C26H36N4O4S — CID 3170820

IUPACN-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide
SMILESCCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C26H36N4O4S/c1-4-33-23-18-22(29-26(35)27-11-6-12-30-13-15-32-16-14-30)24(34-5-2)17-21(23)28-25(31)20-9-7-19(3)8-10-20/h7-10,17-18H,4-6,11-16H2,1-3H3,(H,28,31)(H2,27,29,35)
InChIKeyHAQGYKSEKAHDRK-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.05
Rot. Bonds11

About N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide

N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide (PubChem CID 3170820) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide
PubChem CID3170820
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC NameN-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide
SMILESCCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C26H36N4O4S/c1-4-33-23-18-22(29-26(35)27-11-6-12-30-13-15-32-16-14-30)24(34-5-2)17-21(23)28-25(31)20-9-7-19(3)8-10-20/h7-10,17-18H,4-6,11-16H2,1-3H3,(H,28,31)(H2,27,29,35)
InChIKeyHAQGYKSEKAHDRK-UHFFFAOYSA-N
XLogP4.05
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide?
The IUPAC name of N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide (CID 3170820) is N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide is CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide?
The InChIKey is HAQGYKSEKAHDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-4-33-23-18-22(29-26(35)27-11-6-12-30-13-15-32-16-14-30)24(34-5-2)17-21(23)28-25(31)20-9-7-19(3)8-10-20/h7-10,17-18H,4-6,11-16H2,1-3H3,(H,28,31)(H2,27,29,35).
What are the key properties of N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide?
N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide has a molecular weight of 500.67 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 3170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).