1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

C26H26N2O3S — CID 86962670

IUPAC1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2cccc(CS(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O3S/c1-2-17-31-25-13-11-21(12-14-25)15-16-27-26(29)28-24-10-6-9-23(18-24)20-32(30)19-22-7-4-3-5-8-22/h1,3-14,18H,15-17,19-20H2,(H2,27,28,29)
InChIKeyIBJDVPZFDKILET-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.51
Rot. Bonds10

About 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea

1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (PubChem CID 86962670) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
PubChem CID86962670
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2cccc(CS(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O3S/c1-2-17-31-25-13-11-21(12-14-25)15-16-27-26(29)28-24-10-6-9-23(18-24)20-32(30)19-22-7-4-3-5-8-22/h1,3-14,18H,15-17,19-20H2,(H2,27,28,29)
InChIKeyIBJDVPZFDKILET-UHFFFAOYSA-N
XLogP4.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86940266
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 51116764
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432
1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86876809
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
CID 86974711
1-(2-methoxy-4-methylphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea (CID 86962670) is 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is C#CCOc1ccc(CCNC(=O)Nc2cccc(CS(=O)Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
The InChIKey is IBJDVPZFDKILET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-2-17-31-25-13-11-21(12-14-25)15-16-27-26(29)28-24-10-6-9-23(18-24)20-32(30)19-22-7-4-3-5-8-22/h1,3-14,18H,15-17,19-20H2,(H2,27,28,29).
What are the key properties of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea?
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea has a molecular weight of 446.57 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea is sourced from PubChem (CID 86962670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).