5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide

C28H32N2O3S — CID 131738969

IUPAC5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide
SMILESC#CC(C)c1cc(C(=S)Nc2ccc(CN3CCOCC3)cc2)c(OCC=C)cc1OCC=C
InChIInChI=1S/C28H32N2O3S/c1-5-14-32-26-19-27(33-15-6-2)25(18-24(26)21(4)7-3)28(34)29-23-10-8-22(9-11-23)20-30-12-16-31-17-13-30/h3,5-6,8-11,18-19,21H,1-2,12-17,20H2,4H3,(H,29,34)
InChIKeyACEDOZMXHYTYEM-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.17
Rot. Bonds11

About 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide

5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide (PubChem CID 131738969) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide
PubChem CID131738969
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide
SMILESC#CC(C)c1cc(C(=S)Nc2ccc(CN3CCOCC3)cc2)c(OCC=C)cc1OCC=C
InChIInChI=1S/C28H32N2O3S/c1-5-14-32-26-19-27(33-15-6-2)25(18-24(26)21(4)7-3)28(34)29-23-10-8-22(9-11-23)20-30-12-16-31-17-13-30/h3,5-6,8-11,18-19,21H,1-2,12-17,20H2,4H3,(H,29,34)
InChIKeyACEDOZMXHYTYEM-UHFFFAOYSA-N
XLogP5.17
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
The IUPAC name of 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide (CID 131738969) is 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide.
What is the SMILES notation for 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
The canonical SMILES for 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide is C#CC(C)c1cc(C(=S)Nc2ccc(CN3CCOCC3)cc2)c(OCC=C)cc1OCC=C.
What is the InChIKey of 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
The InChIKey is ACEDOZMXHYTYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-5-14-32-26-19-27(33-15-6-2)25(18-24(26)21(4)7-3)28(34)29-23-10-8-22(9-11-23)20-30-12-16-31-17-13-30/h3,5-6,8-11,18-19,21H,1-2,12-17,20H2,4H3,(H,29,34).
What are the key properties of 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide has a molecular weight of 476.64 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-yn-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide is sourced from PubChem (CID 131738969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).