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

C25H32Cl2N2O3S — CID 87379763

IUPACS-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCCN(CCC)C(=O)SCc1ccccc1
InChIInChI=1S/C14H21NOS.C11H11Cl2NO2/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h5-9H,3-4,10-12H2,1-2H3;2-5,7,10H,6H2,1H3
InChIKeyBFYAWVXGXBAQOE-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.77
Rot. Bonds7

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

S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 87379763) has the molecular formula C25H32Cl2N2O3S and a molecular weight of 511.52 g/mol. Its IUPAC name is S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound NameS-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID87379763
Molecular FormulaC25H32Cl2N2O3S
Molecular Weight511.52 g/mol
Exact Mass510.15
IUPAC NameS-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCCN(CCC)C(=O)SCc1ccccc1
InChIInChI=1S/C14H21NOS.C11H11Cl2NO2/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h5-9H,3-4,10-12H2,1-2H3;2-5,7,10H,6H2,1H3
InChIKeyBFYAWVXGXBAQOE-UHFFFAOYSA-N
XLogP6.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.77
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,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 87379763) is S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCCN(CCC)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is BFYAWVXGXBAQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS.C11H11Cl2NO2/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h5-9H,3-4,10-12H2,1-2H3;2-5,7,10H,6H2,1H3.
What are the key properties of S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 511.52 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N,N-dipropylcarbamothioate;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 87379763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).