[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

C12H15N3O2S2 — CID 70690663

IUPAC[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIInChI=1S/C12H15N3O2S2/c1-2-8-3-4-11-9(7-8)10(14-15-12(13)18)5-6-19(11,16)17/h3-4,7H,2,5-6H2,1H3,(H3,13,15,18)/b14-10+
InChIKeyFHAPOTDLHYLYLF-GXDHUFHOSA-N
MW297.41 g/mol
LogP0.96
Rot. Bonds2

About [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70690663) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70690663
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIInChI=1S/C12H15N3O2S2/c1-2-8-3-4-11-9(7-8)10(14-15-12(13)18)5-6-19(11,16)17/h3-4,7H,2,5-6H2,1H3,(H3,13,15,18)/b14-10+
InChIKeyFHAPOTDLHYLYLF-GXDHUFHOSA-N
XLogP0.96
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70690663) is [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is CCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O.
What is the InChIKey of [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is FHAPOTDLHYLYLF-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-2-8-3-4-11-9(7-8)10(14-15-12(13)18)5-6-19(11,16)17/h3-4,7H,2,5-6H2,1H3,(H3,13,15,18)/b14-10+.
What are the key properties of [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 297.41 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70690663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).