1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

C18H23N3O2S — CID 3242423

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCN1C(=O)CSc2ccc(NC(=O)NCCC3=CCCCC3)cc21
InChIInChI=1S/C18H23N3O2S/c1-21-15-11-14(7-8-16(15)24-12-17(21)22)20-18(23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H2,19,20,23)
InChIKeyMLNRQWJWUMCHKB-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (PubChem CID 3242423) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
PubChem CID3242423
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCN1C(=O)CSc2ccc(NC(=O)NCCC3=CCCCC3)cc21
InChIInChI=1S/C18H23N3O2S/c1-21-15-11-14(7-8-16(15)24-12-17(21)22)20-18(23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H2,19,20,23)
InChIKeyMLNRQWJWUMCHKB-UHFFFAOYSA-N
XLogP3.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (CID 3242423) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is CN1C(=O)CSc2ccc(NC(=O)NCCC3=CCCCC3)cc21.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The InChIKey is MLNRQWJWUMCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-21-15-11-14(7-8-16(15)24-12-17(21)22)20-18(23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H2,19,20,23).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea has a molecular weight of 345.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is sourced from PubChem (CID 3242423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).