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

C10H9Br2N3O2S2 — CID 25234561

IUPAC[(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2c(Br)cc(Br)cc21
InChIInChI=1S/C10H9Br2N3O2S2/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+
InChIKeyNJRMUCOMIAAJIT-RIYZIHGNSA-N
MW427.14 g/mol
LogP1.93
Rot. Bonds1

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

[(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 25234561) has the molecular formula C10H9Br2N3O2S2 and a molecular weight of 427.14 g/mol. Its IUPAC name is [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID25234561
Molecular FormulaC10H9Br2N3O2S2
Molecular Weight427.14 g/mol
Exact Mass424.85
IUPAC Name[(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCS(=O)(=O)c2c(Br)cc(Br)cc21
InChIInChI=1S/C10H9Br2N3O2S2/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+
InChIKeyNJRMUCOMIAAJIT-RIYZIHGNSA-N
XLogP1.93
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.14
LogP ≤ 51.93
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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Related Compounds

6-bromo-2,3-dihydro-4H-thiochromen-4-one thiosemicarbazone 1,1-dioxide
CID 16061496
[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 25234563
[(E)-(6-bromo-8-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70692809
[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70688599
[(E)-(8-bromo-6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70690661
[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70694841
8-Bromothiochroman-4-one thiosemicarbazone
CID 145865417
8-Bromo-1,1-dioxo-thiochroman-4-one thiosemicarbazone
CID 145865447
9-Bromo-3,4-dihydro-1-benzothiepin-5-one-1,1-dioxide thiosemicarbazone
CID 145865456
6-Bromo-1,1-dioxo-1-thiochroman-4-one thiosemicarbazone
CID 73229546
[(6,8-Dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 74411428
[(6-Bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 74411430

Frequently Asked Questions

What is the IUPAC name of [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 25234561) is [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCS(=O)(=O)c2c(Br)cc(Br)cc21.
What is the InChIKey of [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is NJRMUCOMIAAJIT-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H9Br2N3O2S2/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)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 427.14 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6,8-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 25234561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).