1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea

C19H20N2O2S — CID 90577055

IUPAC1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
SMILESC=CCc1ccccc1OCC#CCNC(=O)NCc1cccs1
InChIInChI=1S/C19H20N2O2S/c1-2-8-16-9-3-4-11-18(16)23-13-6-5-12-20-19(22)21-15-17-10-7-14-24-17/h2-4,7,9-11,14H,1,8,12-13,15H2,(H2,20,21,22)
InChIKeyJHCPBEUCQCGLAL-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea

1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 90577055) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID90577055
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
SMILESC=CCc1ccccc1OCC#CCNC(=O)NCc1cccs1
InChIInChI=1S/C19H20N2O2S/c1-2-8-16-9-3-4-11-18(16)23-13-6-5-12-20-19(22)21-15-17-10-7-14-24-17/h2-4,7,9-11,14H,1,8,12-13,15H2,(H2,20,21,22)
InChIKeyJHCPBEUCQCGLAL-UHFFFAOYSA-N
XLogP3.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
1-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 38159170
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]cyclopentanecarboxamide
CID 90576829
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576963
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]methanesulfonamide
CID 90577075
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea (CID 90577055) is 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea is C=CCc1ccccc1OCC#CCNC(=O)NCc1cccs1.
What is the InChIKey of 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is JHCPBEUCQCGLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-8-16-9-3-4-11-18(16)23-13-6-5-12-20-19(22)21-15-17-10-7-14-24-17/h2-4,7,9-11,14H,1,8,12-13,15H2,(H2,20,21,22).
What are the key properties of 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea?
1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 340.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 90577055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).