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

C28H32N2O3S — CID 59829873

IUPAC5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide
SMILESC=CCOc1cc(OCC=C)c(C(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#CC
InChIInChI=1S/C28H32N2O3S/c1-4-7-8-23-19-25(27(33-16-6-3)20-26(23)32-15-5-2)28(34)29-24-11-9-22(10-12-24)21-30-13-17-31-18-14-30/h5-6,9-12,19-20H,2-3,8,13-18,21H2,1H3,(H,29,34)
InChIKeyCDPKSVKCGAUXDI-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.00
Rot. Bonds11

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

5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide (PubChem CID 59829873) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide
PubChem CID59829873
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide
SMILESC=CCOc1cc(OCC=C)c(C(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#CC
InChIInChI=1S/C28H32N2O3S/c1-4-7-8-23-19-25(27(33-16-6-3)20-26(23)32-15-5-2)28(34)29-24-11-9-22(10-12-24)21-30-13-17-31-18-14-30/h5-6,9-12,19-20H,2-3,8,13-18,21H2,1H3,(H,29,34)
InChIKeyCDPKSVKCGAUXDI-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
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-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
The IUPAC name of 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide (CID 59829873) is 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide.
What is the SMILES notation for 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
The canonical SMILES for 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide is C=CCOc1cc(OCC=C)c(C(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#CC.
What is the InChIKey of 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
The InChIKey is CDPKSVKCGAUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-4-7-8-23-19-25(27(33-16-6-3)20-26(23)32-15-5-2)28(34)29-24-11-9-22(10-12-24)21-30-13-17-31-18-14-30/h5-6,9-12,19-20H,2-3,8,13-18,21H2,1H3,(H,29,34).
What are the key properties of 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide?
5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide has a molecular weight of 476.64 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(prop-2-enoxy)benzenecarbothioamide is sourced from PubChem (CID 59829873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).