1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea

C17H22N2O2S — CID 75507981

IUPAC1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
SMILESC#CCSCCNC(=O)NC1CCOC(c2ccccc2)C1
InChIInChI=1S/C17H22N2O2S/c1-2-11-22-12-9-18-17(20)19-15-8-10-21-16(13-15)14-6-4-3-5-7-14/h1,3-7,15-16H,8-13H2,(H2,18,19,20)
InChIKeyDYSFCFRZRNUFDY-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.57
Rot. Bonds6

About 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea

1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea (PubChem CID 75507981) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea.

Molecular Properties

Compound Name1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
PubChem CID75507981
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
SMILESC#CCSCCNC(=O)NC1CCOC(c2ccccc2)C1
InChIInChI=1S/C17H22N2O2S/c1-2-11-22-12-9-18-17(20)19-15-8-10-21-16(13-15)14-6-4-3-5-7-14/h1,3-7,15-16H,8-13H2,(H2,18,19,20)
InChIKeyDYSFCFRZRNUFDY-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea?
The IUPAC name of 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea (CID 75507981) is 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea.
What is the SMILES notation for 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea?
The canonical SMILES for 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea is C#CCSCCNC(=O)NC1CCOC(c2ccccc2)C1.
What is the InChIKey of 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea?
The InChIKey is DYSFCFRZRNUFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-11-22-12-9-18-17(20)19-15-8-10-21-16(13-15)14-6-4-3-5-7-14/h1,3-7,15-16H,8-13H2,(H2,18,19,20).
What are the key properties of 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea?
1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea has a molecular weight of 318.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea is sourced from PubChem (CID 75507981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).