O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate

C17H18N2O2S — CID 54295662

IUPACO-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate
SMILESCOc1nc2c(cc1NC(=S)Oc1ccccc1)CCCC2
InChIInChI=1S/C17H18N2O2S/c1-20-16-15(11-12-7-5-6-10-14(12)18-16)19-17(22)21-13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,19,22)
InChIKeySAPNBQILILAWSP-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.74
Rot. Bonds3

About O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate

O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate (PubChem CID 54295662) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate.

Molecular Properties

Compound NameO-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate
PubChem CID54295662
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameO-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate
SMILESCOc1nc2c(cc1NC(=S)Oc1ccccc1)CCCC2
InChIInChI=1S/C17H18N2O2S/c1-20-16-15(11-12-7-5-6-10-14(12)18-16)19-17(22)21-13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,19,22)
InChIKeySAPNBQILILAWSP-UHFFFAOYSA-N
XLogP3.74
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate?
The IUPAC name of O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate (CID 54295662) is O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate.
What is the SMILES notation for O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate?
The canonical SMILES for O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate is COc1nc2c(cc1NC(=S)Oc1ccccc1)CCCC2.
What is the InChIKey of O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate?
The InChIKey is SAPNBQILILAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-20-16-15(11-12-7-5-6-10-14(12)18-16)19-17(22)21-13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,19,22).
What are the key properties of O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate?
O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate has a molecular weight of 314.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-3-yl)carbamothioate is sourced from PubChem (CID 54295662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).