2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide

C32H46N2O3SSi — CID 89233252

IUPAC2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide
SMILESCCCCOc1cc(OCCCC)c(C(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#C[Si](C)(C)C
InChIInChI=1S/C32H46N2O3SSi/c1-6-8-18-36-30-24-31(37-19-9-7-2)29(23-27(30)11-10-22-39(3,4)5)32(38)33-28-14-12-26(13-15-28)25-34-16-20-35-21-17-34/h12-15,23-24H,6-9,11,16-21,25H2,1-5H3,(H,33,38)
InChIKeyLOABMLPMLNMMEW-UHFFFAOYSA-N
MW566.88 g/mol
LogP7.09
Rot. Bonds13

About 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide

2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide (PubChem CID 89233252) has the molecular formula C32H46N2O3SSi and a molecular weight of 566.88 g/mol. Its IUPAC name is 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide.

Molecular Properties

Compound Name2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide
PubChem CID89233252
Molecular FormulaC32H46N2O3SSi
Molecular Weight566.88 g/mol
Exact Mass566.30
IUPAC Name2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide
SMILESCCCCOc1cc(OCCCC)c(C(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#C[Si](C)(C)C
InChIInChI=1S/C32H46N2O3SSi/c1-6-8-18-36-30-24-31(37-19-9-7-2)29(23-27(30)11-10-22-39(3,4)5)32(38)33-28-14-12-26(13-15-28)25-34-16-20-35-21-17-34/h12-15,23-24H,6-9,11,16-21,25H2,1-5H3,(H,33,38)
InChIKeyLOABMLPMLNMMEW-UHFFFAOYSA-N
XLogP7.09
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.88
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
The IUPAC name of 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide (CID 89233252) is 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide.
What is the SMILES notation for 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
The canonical SMILES for 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide is CCCCOc1cc(OCCCC)c(C(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#C[Si](C)(C)C.
What is the InChIKey of 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
The InChIKey is LOABMLPMLNMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O3SSi/c1-6-8-18-36-30-24-31(37-19-9-7-2)29(23-27(30)11-10-22-39(3,4)5)32(38)33-28-14-12-26(13-15-28)25-34-16-20-35-21-17-34/h12-15,23-24H,6-9,11,16-21,25H2,1-5H3,(H,33,38).
What are the key properties of 2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
2,4-dibutoxy-N-[4-(morpholin-4-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide has a molecular weight of 566.88 g/mol, XLogP of 7.09, 13 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-ylmethyl)phenyl]-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide is sourced from PubChem (CID 89233252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).