1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea

C18H22N2O2S — CID 134161746

IUPAC1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea
SMILESCc1ccccc1NC(=O)NC(c1cccs1)C1CCOCC1
InChIInChI=1S/C18H22N2O2S/c1-13-5-2-3-6-15(13)19-18(21)20-17(16-7-4-12-23-16)14-8-10-22-11-9-14/h2-7,12,14,17H,8-11H2,1H3,(H2,19,20,21)
InChIKeyRJARJWCHHMQPDY-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.35
Rot. Bonds4

About 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea

1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea (PubChem CID 134161746) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea
PubChem CID134161746
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea
SMILESCc1ccccc1NC(=O)NC(c1cccs1)C1CCOCC1
InChIInChI=1S/C18H22N2O2S/c1-13-5-2-3-6-15(13)19-18(21)20-17(16-7-4-12-23-16)14-8-10-22-11-9-14/h2-7,12,14,17H,8-11H2,1H3,(H2,19,20,21)
InChIKeyRJARJWCHHMQPDY-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea (CID 134161746) is 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea is Cc1ccccc1NC(=O)NC(c1cccs1)C1CCOCC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea?
The InChIKey is RJARJWCHHMQPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-5-2-3-6-15(13)19-18(21)20-17(16-7-4-12-23-16)14-8-10-22-11-9-14/h2-7,12,14,17H,8-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea?
1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea has a molecular weight of 330.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[oxan-4-yl(thiophen-2-yl)methyl]urea is sourced from PubChem (CID 134161746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).