1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea

C18H25N3O3S — CID 118765117

IUPAC1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCN1C(=O)COc2ccc(NC(=O)NCCSC3CCCCC3)cc21
InChIInChI=1S/C18H25N3O3S/c1-21-15-11-13(7-8-16(15)24-12-17(21)22)20-18(23)19-9-10-25-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10,12H2,1H3,(H2,19,20,23)
InChIKeyWEXBDEUHBYHEBS-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea

1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea (PubChem CID 118765117) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
PubChem CID118765117
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
SMILESCN1C(=O)COc2ccc(NC(=O)NCCSC3CCCCC3)cc21
InChIInChI=1S/C18H25N3O3S/c1-21-15-11-13(7-8-16(15)24-12-17(21)22)20-18(23)19-9-10-25-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10,12H2,1H3,(H2,19,20,23)
InChIKeyWEXBDEUHBYHEBS-UHFFFAOYSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 125130737
tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
CID 84554050
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
3-[(4S)-1-cyclohexyl-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 51599027
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)cyclohexanecarboxamide
CID 110778343
1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 118786049
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125438522

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea (CID 118765117) is 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea is CN1C(=O)COc2ccc(NC(=O)NCCSC3CCCCC3)cc21.
What is the InChIKey of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
The InChIKey is WEXBDEUHBYHEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-21-15-11-13(7-8-16(15)24-12-17(21)22)20-18(23)19-9-10-25-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10,12H2,1H3,(H2,19,20,23).
What are the key properties of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea?
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea has a molecular weight of 363.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 118765117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).