[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

C10H9BrFN3O2S2 — CID 70688599

IUPAC[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(Br)cc21
InChIInChI=1S/C10H9BrFN3O2S2/c11-5-3-6-8(14-15-10(13)18)1-2-19(16,17)9(6)7(12)4-5/h3-4H,1-2H2,(H3,13,15,18)/b14-8+
InChIKeyCWQIOAHSVSTEQK-RIYZIHGNSA-N
MW366.24 g/mol
LogP1.30
Rot. Bonds1

About [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70688599) has the molecular formula C10H9BrFN3O2S2 and a molecular weight of 366.24 g/mol. Its IUPAC name is [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70688599
Molecular FormulaC10H9BrFN3O2S2
Molecular Weight366.24 g/mol
Exact Mass364.93
IUPAC Name[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(Br)cc21
InChIInChI=1S/C10H9BrFN3O2S2/c11-5-3-6-8(14-15-10(13)18)1-2-19(16,17)9(6)7(12)4-5/h3-4H,1-2H2,(H3,13,15,18)/b14-8+
InChIKeyCWQIOAHSVSTEQK-RIYZIHGNSA-N
XLogP1.30
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.30
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-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70688599) is [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(Br)cc21.
What is the InChIKey of [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is CWQIOAHSVSTEQK-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H9BrFN3O2S2/c11-5-3-6-8(14-15-10(13)18)1-2-19(16,17)9(6)7(12)4-5/h3-4H,1-2H2,(H3,13,15,18)/b14-8+.
What are the key properties of [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 366.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70688599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).