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

C10H9BrFN3S2 — CID 70694841

IUPAC[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2c(Br)cc(F)cc21
InChIInChI=1S/C10H9BrFN3S2/c11-7-4-5(12)3-6-8(14-15-10(13)16)1-2-17-9(6)7/h3-4H,1-2H2,(H3,13,15,16)/b14-8+
InChIKeyKNSSHRJTGIFFNE-RIYZIHGNSA-N
MW334.24 g/mol
LogP2.62
Rot. Bonds1

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

[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70694841) has the molecular formula C10H9BrFN3S2 and a molecular weight of 334.24 g/mol. Its IUPAC name is [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70694841
Molecular FormulaC10H9BrFN3S2
Molecular Weight334.24 g/mol
Exact Mass332.94
IUPAC Name[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2c(Br)cc(F)cc21
InChIInChI=1S/C10H9BrFN3S2/c11-7-4-5(12)3-6-8(14-15-10(13)16)1-2-17-9(6)7/h3-4H,1-2H2,(H3,13,15,16)/b14-8+
InChIKeyKNSSHRJTGIFFNE-RIYZIHGNSA-N
XLogP2.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70694841) is [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCSc2c(Br)cc(F)cc21.
What is the InChIKey of [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is KNSSHRJTGIFFNE-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H9BrFN3S2/c11-7-4-5(12)3-6-8(14-15-10(13)16)1-2-17-9(6)7/h3-4H,1-2H2,(H3,13,15,16)/b14-8+.
What are the key properties of [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 334.24 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70694841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).