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

C38H42N2O3SSi — CID 59829923

IUPACN-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide
SMILESC[Si](C)(C)C#CCc1cc(C(=S)Nc2ccc(CN3CCOCC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H42N2O3SSi/c1-45(2,3)24-10-15-33-25-35(38(44)39-34-18-16-30(17-19-34)27-40-20-22-41-23-21-40)37(43-29-32-13-8-5-9-14-32)26-36(33)42-28-31-11-6-4-7-12-31/h4-9,11-14,16-19,25-26H,15,20-23,27-29H2,1-3H3,(H,39,44)
InChIKeyRLEYOHWTGIYVMO-UHFFFAOYSA-N
MW634.92 g/mol
LogP7.89
Rot. Bonds11

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

N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide (PubChem CID 59829923) has the molecular formula C38H42N2O3SSi and a molecular weight of 634.92 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide
PubChem CID59829923
Molecular FormulaC38H42N2O3SSi
Molecular Weight634.92 g/mol
Exact Mass634.27
IUPAC NameN-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide
SMILESC[Si](C)(C)C#CCc1cc(C(=S)Nc2ccc(CN3CCOCC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H42N2O3SSi/c1-45(2,3)24-10-15-33-25-35(38(44)39-34-18-16-30(17-19-34)27-40-20-22-41-23-21-40)37(43-29-32-13-8-5-9-14-32)26-36(33)42-28-31-11-6-4-7-12-31/h4-9,11-14,16-19,25-26H,15,20-23,27-29H2,1-3H3,(H,39,44)
InChIKeyRLEYOHWTGIYVMO-UHFFFAOYSA-N
XLogP7.89
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.92
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
The IUPAC name of N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide (CID 59829923) is N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide.
What is the SMILES notation for N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
The canonical SMILES for N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide is C[Si](C)(C)C#CCc1cc(C(=S)Nc2ccc(CN3CCOCC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
The InChIKey is RLEYOHWTGIYVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O3SSi/c1-45(2,3)24-10-15-33-25-35(38(44)39-34-18-16-30(17-19-34)27-40-20-22-41-23-21-40)37(43-29-32-13-8-5-9-14-32)26-36(33)42-28-31-11-6-4-7-12-31/h4-9,11-14,16-19,25-26H,15,20-23,27-29H2,1-3H3,(H,39,44).
What are the key properties of N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide?
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide has a molecular weight of 634.92 g/mol, XLogP of 7.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarbothioamide is sourced from PubChem (CID 59829923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).