1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea

C12H14N2O3S — CID 87929194

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea
SMILESNC(=O)N(S)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H14N2O3S/c13-12(15)14(18)11(9-4-2-1-3-5-9)10-8-16-6-7-17-10/h1-2,4,6-8,11,18H,3,5H2,(H2,13,15)
InChIKeyVSRLXOASMFCIKL-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.22
Rot. Bonds3

About 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea (PubChem CID 87929194) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea
PubChem CID87929194
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea
SMILESNC(=O)N(S)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H14N2O3S/c13-12(15)14(18)11(9-4-2-1-3-5-9)10-8-16-6-7-17-10/h1-2,4,6-8,11,18H,3,5H2,(H2,13,15)
InChIKeyVSRLXOASMFCIKL-UHFFFAOYSA-N
XLogP2.22
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea (CID 87929194) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea is NC(=O)N(S)C(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea?
The InChIKey is VSRLXOASMFCIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-12(15)14(18)11(9-4-2-1-3-5-9)10-8-16-6-7-17-10/h1-2,4,6-8,11,18H,3,5H2,(H2,13,15).
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea has a molecular weight of 266.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-sulfanylurea is sourced from PubChem (CID 87929194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).