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

C22H17NO3S — CID 155525207

IUPACS-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIInChI=1S/C22H17NO3S/c1-23(2)22(25)27-16-10-7-15(8-11-16)20-13-19(24)18-12-9-14-5-3-4-6-17(14)21(18)26-20/h3-13H,1-2H3
InChIKeyURGUMHJGAUMNNR-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.39
Rot. Bonds2

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

S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 155525207) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
PubChem CID155525207
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC NameS-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIInChI=1S/C22H17NO3S/c1-23(2)22(25)27-16-10-7-15(8-11-16)20-13-19(24)18-12-9-14-5-3-4-6-17(14)21(18)26-20/h3-13H,1-2H3
InChIKeyURGUMHJGAUMNNR-UHFFFAOYSA-N
XLogP5.39
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate (CID 155525207) is S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1.
What is the InChIKey of S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is URGUMHJGAUMNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-23(2)22(25)27-16-10-7-15(8-11-16)20-13-19(24)18-12-9-14-5-3-4-6-17(14)21(18)26-20/h3-13H,1-2H3.
What are the key properties of S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate?
S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 375.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 155525207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).