1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea

C18H18N4O3S — CID 171138998

IUPAC1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)19-17(23)20-15(16-21-22-18(26)25-16)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,22,26)(H2,19,20,23)
InChIKeySURJRYMPGNQVBA-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea

1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea (PubChem CID 171138998) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea
PubChem CID171138998
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)19-17(23)20-15(16-21-22-18(26)25-16)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,22,26)(H2,19,20,23)
InChIKeySURJRYMPGNQVBA-UHFFFAOYSA-N
XLogP3.85
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea (CID 171138998) is 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea is COc1ccc(NC(=O)NC(Cc2ccccc2)c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea?
The InChIKey is SURJRYMPGNQVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)19-17(23)20-15(16-21-22-18(26)25-16)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,22,26)(H2,19,20,23).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea?
1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea has a molecular weight of 370.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]urea is sourced from PubChem (CID 171138998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).