O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate

C22H17NO3S — CID 155534992

IUPACO-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIInChI=1S/C22H17NO3S/c1-23(2)22(27)25-16-8-5-7-15(12-16)20-13-19(24)18-11-10-14-6-3-4-9-17(14)21(18)26-20/h3-13H,1-2H3
InChIKeyXGUGZADSOZZDJC-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.84
Rot. Bonds2

About O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate

O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 155534992) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
PubChem CID155534992
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC NameO-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIInChI=1S/C22H17NO3S/c1-23(2)22(27)25-16-8-5-7-15(12-16)20-13-19(24)18-11-10-14-6-3-4-9-17(14)21(18)26-20/h3-13H,1-2H3
InChIKeyXGUGZADSOZZDJC-UHFFFAOYSA-N
XLogP4.84
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate (CID 155534992) is O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1.
What is the InChIKey of O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XGUGZADSOZZDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-23(2)22(27)25-16-8-5-7-15(12-16)20-13-19(24)18-11-10-14-6-3-4-9-17(14)21(18)26-20/h3-13H,1-2H3.
What are the key properties of O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 375.45 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 155534992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).