S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C26H34Cl2N2O3S — CID 87379804

IUPACS-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCN(C(=O)SCc1ccccc1)C(C)C(C)C
InChIInChI=1S/C15H23NOS.C11H11Cl2NO2/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h6-10,12-13H,5,11H2,1-4H3;2-5,7,10H,6H2,1H3
InChIKeyZYMJLYYUNZPEBI-UHFFFAOYSA-N
MW525.54 g/mol
LogP7.01
Rot. Bonds6

About S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 87379804) has the molecular formula C26H34Cl2N2O3S and a molecular weight of 525.54 g/mol. Its IUPAC name is S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound NameS-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID87379804
Molecular FormulaC26H34Cl2N2O3S
Molecular Weight525.54 g/mol
Exact Mass524.17
IUPAC NameS-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCN(C(=O)SCc1ccccc1)C(C)C(C)C
InChIInChI=1S/C15H23NOS.C11H11Cl2NO2/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h6-10,12-13H,5,11H2,1-4H3;2-5,7,10H,6H2,1H3
InChIKeyZYMJLYYUNZPEBI-UHFFFAOYSA-N
XLogP7.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 87379804) is S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCN(C(=O)SCc1ccccc1)C(C)C(C)C.
What is the InChIKey of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is ZYMJLYYUNZPEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS.C11H11Cl2NO2/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h6-10,12-13H,5,11H2,1-4H3;2-5,7,10H,6H2,1H3.
What are the key properties of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 525.54 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 87379804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).