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

C10H10BrN3O2S2 — CID 73229546

IUPAC[(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H10BrN3O2S2/c11-6-1-2-9-7(5-6)8(13-14-10(12)17)3-4-18(9,15)16/h1-2,5H,3-4H2,(H3,12,14,17)
InChIKeyXOBXSIZLGQEDSF-UHFFFAOYSA-N
MW348.25 g/mol
LogP1.16
Rot. Bonds1

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

[(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 73229546) has the molecular formula C10H10BrN3O2S2 and a molecular weight of 348.25 g/mol. Its IUPAC name is [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID73229546
Molecular FormulaC10H10BrN3O2S2
Molecular Weight348.25 g/mol
Exact Mass346.94
IUPAC Name[(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H10BrN3O2S2/c11-6-1-2-9-7(5-6)8(13-14-10(12)17)3-4-18(9,15)16/h1-2,5H,3-4H2,(H3,12,14,17)
InChIKeyXOBXSIZLGQEDSF-UHFFFAOYSA-N
XLogP1.16
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 51.16
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 [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 73229546) is [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)NN=C1CCS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is XOBXSIZLGQEDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2S2/c11-6-1-2-9-7(5-6)8(13-14-10(12)17)3-4-18(9,15)16/h1-2,5H,3-4H2,(H3,12,14,17).
What are the key properties of [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 348.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 73229546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).