1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea

C14H19N3O2S — CID 71792727

IUPAC1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCC#CCN1CCOCC1)NCc1cccs1
InChIInChI=1S/C14H19N3O2S/c18-14(16-12-13-4-3-11-20-13)15-5-1-2-6-17-7-9-19-10-8-17/h3-4,11H,5-10,12H2,(H2,15,16,18)
InChIKeyPXJFPKGTJZDKQX-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.88
Rot. Bonds4

About 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea

1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 71792727) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea
PubChem CID71792727
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCC#CCN1CCOCC1)NCc1cccs1
InChIInChI=1S/C14H19N3O2S/c18-14(16-12-13-4-3-11-20-13)15-5-1-2-6-17-7-9-19-10-8-17/h3-4,11H,5-10,12H2,(H2,15,16,18)
InChIKeyPXJFPKGTJZDKQX-UHFFFAOYSA-N
XLogP0.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea (CID 71792727) is 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea is O=C(NCC#CCN1CCOCC1)NCc1cccs1.
What is the InChIKey of 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is PXJFPKGTJZDKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c18-14(16-12-13-4-3-11-20-13)15-5-1-2-6-17-7-9-19-10-8-17/h3-4,11H,5-10,12H2,(H2,15,16,18).
What are the key properties of 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea?
1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 293.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylbut-2-ynyl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 71792727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).