(3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate

C23H20N2O2S — CID 8775424

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N\CCc1ccccc1)SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H20N2O2S/c24-23(25-13-12-16-6-2-1-3-7-16)28-15-18-14-21(26)27-20-11-10-17-8-4-5-9-19(17)22(18)20/h1-11,14H,12-13,15H2,(H2,24,25)
InChIKeyIYEBXCTXIPQUBB-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.74
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate

(3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate (PubChem CID 8775424) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate
PubChem CID8775424
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N\CCc1ccccc1)SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H20N2O2S/c24-23(25-13-12-16-6-2-1-3-7-16)28-15-18-14-21(26)27-20-11-10-17-8-4-5-9-19(17)22(18)20/h1-11,14H,12-13,15H2,(H2,24,25)
InChIKeyIYEBXCTXIPQUBB-UHFFFAOYSA-N
XLogP4.74
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-Oxo-3H-benzo[f]chromen-1-yl)methyl piperidine-1-carbodithioate
CID 139084526
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797615
4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135574685
2-Amino-5-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylidene]-1,3-thiazol-4-one
CID 3689488
1-(Benzylsulfanylmethyl)benzo[f]chromen-3-one
CID 4022284
2-Amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one
CID 4663384
(5Z)-2-amino-5-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylidene]-1,3-thiazol-4-one
CID 5895636
(3-oxobenzo[f]chromen-1-yl)methyl N,N-diethylcarbamodithioate
CID 7841363
(3-oxobenzo[f]chromen-1-yl)methyl N'-phenylcarbamimidothioate
CID 8774874
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate
CID 8774897
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774928
(3-oxobenzo[f]chromen-1-yl)methyl N'-ethylcarbamimidothioate
CID 8774930

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate (CID 8775424) is (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate is N/C(=N\CCc1ccccc1)SCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is IYEBXCTXIPQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c24-23(25-13-12-16-6-2-1-3-7-16)28-15-18-14-21(26)27-20-11-10-17-8-4-5-9-19(17)22(18)20/h1-11,14H,12-13,15H2,(H2,24,25).
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate?
(3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 388.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 8775424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).