2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate

C13H15N2O6PS — CID 167274546

IUPAC2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate
SMILESCN(C(=S)NCCOP(=O)(O)O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C13H15N2O6PS/c1-15(13(23)14-6-7-20-22(17,18)19)10-8-12(16)21-11-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,14,23)(H2,17,18,19)
InChIKeyYLXZMJWINHMPPC-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.21
Rot. Bonds5

About 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate

2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate (PubChem CID 167274546) has the molecular formula C13H15N2O6PS and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate
PubChem CID167274546
Molecular FormulaC13H15N2O6PS
Molecular Weight358.31 g/mol
Exact Mass358.04
IUPAC Name2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate
SMILESCN(C(=S)NCCOP(=O)(O)O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C13H15N2O6PS/c1-15(13(23)14-6-7-20-22(17,18)19)10-8-12(16)21-11-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,14,23)(H2,17,18,19)
InChIKeyYLXZMJWINHMPPC-UHFFFAOYSA-N
XLogP1.21
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate (CID 167274546) is 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate is CN(C(=S)NCCOP(=O)(O)O)c1cc(=O)oc2ccccc12.
What is the InChIKey of 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate?
The InChIKey is YLXZMJWINHMPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O6PS/c1-15(13(23)14-6-7-20-22(17,18)19)10-8-12(16)21-11-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,14,23)(H2,17,18,19).
What are the key properties of 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate?
2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate has a molecular weight of 358.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 167274546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).