O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate

C15H18N2O3S — CID 87096188

IUPACO-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate
SMILESCOCCOc1cnc2ccc(OC(=S)N(C)C)cc2c1
InChIInChI=1S/C15H18N2O3S/c1-17(2)15(21)20-12-4-5-14-11(8-12)9-13(10-16-14)19-7-6-18-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyMHCFIDLZDMHHHX-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.49
Rot. Bonds5

About O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate

O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate (PubChem CID 87096188) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate
PubChem CID87096188
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameO-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate
SMILESCOCCOc1cnc2ccc(OC(=S)N(C)C)cc2c1
InChIInChI=1S/C15H18N2O3S/c1-17(2)15(21)20-12-4-5-14-11(8-12)9-13(10-16-14)19-7-6-18-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyMHCFIDLZDMHHHX-UHFFFAOYSA-N
XLogP2.49
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate (CID 87096188) is O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate is COCCOc1cnc2ccc(OC(=S)N(C)C)cc2c1.
What is the InChIKey of O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate?
The InChIKey is MHCFIDLZDMHHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17(2)15(21)20-12-4-5-14-11(8-12)9-13(10-16-14)19-7-6-18-3/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate?
O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate has a molecular weight of 306.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(2-methoxyethoxy)quinolin-6-yl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 87096188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).