1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea

C13H20N2O3S — CID 86816813

IUPAC1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea
SMILESCc1ccc(CN(C)C(=O)NOC2CCCCO2)s1
InChIInChI=1S/C13H20N2O3S/c1-10-6-7-11(19-10)9-15(2)13(16)14-18-12-5-3-4-8-17-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,14,16)
InChIKeyDNRVUUIXLZGPTE-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.66
Rot. Bonds4

About 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea

1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea (PubChem CID 86816813) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea
PubChem CID86816813
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea
SMILESCc1ccc(CN(C)C(=O)NOC2CCCCO2)s1
InChIInChI=1S/C13H20N2O3S/c1-10-6-7-11(19-10)9-15(2)13(16)14-18-12-5-3-4-8-17-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,14,16)
InChIKeyDNRVUUIXLZGPTE-UHFFFAOYSA-N
XLogP2.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea?
The IUPAC name of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea (CID 86816813) is 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea.
What is the SMILES notation for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea?
The canonical SMILES for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea is Cc1ccc(CN(C)C(=O)NOC2CCCCO2)s1.
What is the InChIKey of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea?
The InChIKey is DNRVUUIXLZGPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-6-7-11(19-10)9-15(2)13(16)14-18-12-5-3-4-8-17-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,14,16).
What are the key properties of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea?
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea has a molecular weight of 284.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(oxan-2-yloxy)urea is sourced from PubChem (CID 86816813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).