2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide

C28H40N2O3S — CID 89233271

IUPAC2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1C(=S)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H40N2O3S/c1-5-7-15-32-26-20-27(33-16-8-6-2)25(19-24(26)21(3)4)28(34)29-22-9-11-23(12-10-22)30-13-17-31-18-14-30/h9-12,19-21H,5-8,13-18H2,1-4H3,(H,29,34)
InChIKeyZWIGQWXJFRHZJN-UHFFFAOYSA-N
MW484.71 g/mol
LogP6.79
Rot. Bonds12

About 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide

2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide (PubChem CID 89233271) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide.

Molecular Properties

Compound Name2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide
PubChem CID89233271
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Name2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1C(=S)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H40N2O3S/c1-5-7-15-32-26-20-27(33-16-8-6-2)25(19-24(26)21(3)4)28(34)29-22-9-11-23(12-10-22)30-13-17-31-18-14-30/h9-12,19-21H,5-8,13-18H2,1-4H3,(H,29,34)
InChIKeyZWIGQWXJFRHZJN-UHFFFAOYSA-N
XLogP6.79
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide?
The IUPAC name of 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide (CID 89233271) is 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide.
What is the SMILES notation for 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide?
The canonical SMILES for 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide is CCCCOc1cc(OCCCC)c(C(C)C)cc1C(=S)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide?
The InChIKey is ZWIGQWXJFRHZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-5-7-15-32-26-20-27(33-16-8-6-2)25(19-24(26)21(3)4)28(34)29-22-9-11-23(12-10-22)30-13-17-31-18-14-30/h9-12,19-21H,5-8,13-18H2,1-4H3,(H,29,34).
What are the key properties of 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide?
2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide has a molecular weight of 484.71 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutoxy-N-(4-morpholin-4-ylphenyl)-5-propan-2-ylbenzenecarbothioamide is sourced from PubChem (CID 89233271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).