S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C23H27Cl3N2O3S — CID 87379703

IUPACS-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCN(CC)C(=O)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS.C11H11Cl2NO2/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h5-8H,3-4,9H2,1-2H3;2-5,7,10H,6H2,1H3
InChIKeyBPAURNVFVFRLIB-UHFFFAOYSA-N
MW517.91 g/mol
LogP6.64
Rot. Bonds5

About S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 87379703) has the molecular formula C23H27Cl3N2O3S and a molecular weight of 517.91 g/mol. Its IUPAC name is S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound NameS-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID87379703
Molecular FormulaC23H27Cl3N2O3S
Molecular Weight517.91 g/mol
Exact Mass516.08
IUPAC NameS-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCN(CC)C(=O)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS.C11H11Cl2NO2/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h5-8H,3-4,9H2,1-2H3;2-5,7,10H,6H2,1H3
InChIKeyBPAURNVFVFRLIB-UHFFFAOYSA-N
XLogP6.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 56.64
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-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 87379703) is S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCN(CC)C(=O)SCc1ccc(Cl)cc1.
What is the InChIKey of S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is BPAURNVFVFRLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS.C11H11Cl2NO2/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h5-8H,3-4,9H2,1-2H3;2-5,7,10H,6H2,1H3.
What are the key properties of S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 517.91 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 87379703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).